Natural Product: ENC000793

NPs Basic Information

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Name
Dextramycin
Molecular Formula C11H12Cl2N2O5
IUPAC Name*
2,2-dichloro-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
SMILES
C1=CC(=CC=C1[C@@H]([C@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
InChI
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m0/s1
InChIKey
WIIZWVCIJKGZOK-IUCAKERBSA-N
Synonyms
Dextramycine; Dextramycin; L-(+)-Threo-chloramphenicol; 134-90-7; L-threo-Chloramphenicol; (+)-Chloramphenicol; L-Chloramphenicol; Dextromycetin; L-threo-Chloroamphenicol; 2,2-dichloro-N-[(1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide; U0PWV2Z3IW; 137731-89-6; L-threo-(1S,2S)-1-p-Nitrophenyl-2-dichloroacetamido-1,3-propanediol; CHLORAMPHENICOL LEVO; Acetamide, 2,2-dichloro-N-((1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl)-; threo-Chloramphenicol, l-; 2787-09-9; 2,2-dichloro-N-((1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl)acetamide; Acetamide, 2,2-dichloro-N-((1S,2S)-2-hydroxy-1-(hydroxymethyl)-2-(4-ni trophenyl)ethyl)-; rel-2,2-Dichloro-N-((1S,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl)acetamide; EINECS 205-161-2; UNII-U0PWV2Z3IW; CAS-56-75-7; starbld0016561; L-CHLOROAMPHENICOL; L-threo-N-Dichloracetyl-1-p-nitrophenyl-2-amino-1,3-propanediol; SCHEMBL49057; Acetamide, 2,2-dichloro-N-(2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl)-, (S-(R*,R*))-; CHEMBL1437336; CHLORAMPHENICOL, L-THREO-; DTXSID40158453; HMS3867F03; ZINC113386; MFCD01733852; (1S,2S)-2-(2,2-Dichloroacetamido)-1-(4-nitrophenyl)-1,3-propanediol; (S-(R*,R*))-2,2-Dichloro-N-(2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl)acetamide; NCGC00016249-01; Acetamide, 2,2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenethyl)-, L-threo-(+)-; AS-13302; EN300-7411953; J-006623; Q27290527; N-[(alphaS,betaS)-alpha-(Hydroxymethyl)-beta-hydroxy-4-nitrophenethyl]dichloroacetamide; [R-(R*,R*)]-2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]ethanamide; ACETAMIDE,2,2-DICHLORO-N-((1S,2S)-2-HYDROXY-1-(HYDROXYMETHYL)-2-(4-NI TROPHENYL)ETHYL)-; LCL
CAS 134-90-7
PubChem CID 92099
ChEMBL ID CHEMBL1437336
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Nitrobenzenes
          • Direct Parent: Nitrobenzenes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 323.13 ALogp: 1.1
HBD: 3 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 115.0 Aromatic Rings: 1
Heavy Atoms: 20 QED Weighted: 0.415

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.616 MDCK Permeability: 0.00231626
Pgp-inhibitor: 0.001 Pgp-substrate: 0.172
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.27 Plasma Protein Binding (PPB): 59.20%
Volume Distribution (VD): 0.718 Fu: 40.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.028 CYP1A2-substrate: 0.134
CYP2C19-inhibitor: 0.035 CYP2C19-substrate: 0.844
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.435
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.221
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.208

ADMET: Excretion

Clearance (CL): 6.684 Half-life (T1/2): 0.526

ADMET: Toxicity

hERG Blockers: 0.103 Human Hepatotoxicity (H-HT): 0.042
Drug-inuced Liver Injury (DILI): 0.054 AMES Toxicity: 0.355
Rat Oral Acute Toxicity: 0.04 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.48 Carcinogencity: 0.084
Eye Corrosion: 0.007 Eye Irritation: 0.304
Respiratory Toxicity: 0.907
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.