NPs Basic Information

Name
Safranal
Molecular Formula C10H14O
IUPAC Name*
2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
SMILES
CC1=C(C(CC=C1)(C)C)C=O
InChI
InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
InChIKey
SGAWOGXMMPSZPB-UHFFFAOYSA-N
Synonyms
Safranal; 116-26-7; 2,3-Dihydro-2,2,6-trimethylbenzaldehyde; 1,3-CYCLOHEXADIENE-1-CARBOXALDEHYDE, 2,6,6-TRIMETHYL-; 2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde; 2,6,6-trimethylcyclohexa-1,3-dienecarbaldehyde; Dehydro-beta-cyclocitral; 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde; (2,6,6-Trimethylcyclohexa-1,3-dienyl)methanal; FEMA No. 3389; 2,6,6-Trimethyl-1,3-cyclohexadienal; 2,6,6-Trimethylcyclohexa-1,3-dienyl methanal; 1,1,3-Trimethyl-2-formylcyclohexa-2,4-diene; CHEBI:53169; 4393FR07EA; EINECS 204-133-7; UNII-4393FR07EA; Dehydro-b-cyclocitral; SAFRANAL [MI]; Safranal (>80per cent); 2,6,6-Trimethylcyclohexa-1,3-dienylmethanal; DSSTox_CID_29357; DSSTox_RID_83473; DSSTox_GSID_49398; SCHEMBL23561; 1,3-Cyclohexadiene-1-carboxaldehyde,2,6,6-trimethyl-; Safranal, >=90%, stabilized; CHEMBL3183495; DTXSID7049398; FEMA 3389; SGAWOGXMMPSZPB-UHFFFAOYSA-; DEHYDRO-.BETA.-CYCLOCITRAL; HY-N7560; ZINC1851022; Tox21_202723; MFCD00209531; AKOS022504707; NCGC00260271-01; AS-75889; CAS-116-26-7; DB-019750; CS-0133689; FT-0631664; 1-Formyl-2,6,6-trimethyl-1,3-cyclohexadiene; C17062; D78038; EN300-781042; A803586; Q424919; 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbaldehyde; J-003414; 2,6,6-Trimethyl-1,3-cyclohexadiene-1-carbaldehyde #; 2,6,6-Trimethyl-1,3-cyclohexadienecarboxaldehyde, 9CI; Z1255446334; 2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL METHANAL [FHFI]
CAS 116-26-7
PubChem CID 61041
ChEMBL ID CHEMBL3183495
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organic oxides
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Organic oxides

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: 150.22 ALogp: 2.1
HBD: 0 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.524

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.426 MDCK Permeability: 0.00003570
Pgp-inhibitor: 0.002 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.403 Plasma Protein Binding (PPB): 82.27%
Volume Distribution (VD): 2.228 Fu: 19.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.427 CYP1A2-substrate: 0.795
CYP2C19-inhibitor: 0.32 CYP2C19-substrate: 0.884
CYP2C9-inhibitor: 0.032 CYP2C9-substrate: 0.897
CYP2D6-inhibitor: 0.151 CYP2D6-substrate: 0.883
CYP3A4-inhibitor: 0.032 CYP3A4-substrate: 0.298

ADMET: Excretion

Clearance (CL): 2.445 Half-life (T1/2): 0.6

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.276
Drug-inuced Liver Injury (DILI): 0.099 AMES Toxicity: 0.301
Rat Oral Acute Toxicity: 0.594 Maximum Recommended Daily Dose: 0.513
Skin Sensitization: 0.861 Carcinogencity: 0.889
Eye Corrosion: 0.937 Eye Irritation: 0.971
Respiratory Toxicity: 0.965
*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.