NPs Basic Information

Name
2-Naphthalenemethanol
Molecular Formula C11H10O
IUPAC Name*
naphthalen-2-ylmethanol
SMILES
C1=CC=C2C=C(C=CC2=C1)CO
InChI
InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2
InChIKey
MFGWMAAZYZSWMY-UHFFFAOYSA-N
Synonyms
2-NAPHTHALENEMETHANOL; 1592-38-7; naphthalen-2-ylmethanol; 2-Naphthylmethanol; 2-Hydroxymethylnaphthalene; (2-Naphthyl)methanol; 2-Naphthalene methanol; Naphthalen-2-yl-methanol; (naphthalen-2-yl)methanol; beta-Naphthylcarbinol; CHEBI:27615; MFCD00004124; 2-naphthalenearbinol; 2-naphthylmethan-1-ol; 2-naphtylmethanol; Naphthalenemethanol; 2NA; (2-naphtyl)methanol; naphth-2-yl-methanol; NSC 408615; 2-Naphthylmethanol #; naphthalene-2-methanol; naphthalen-2-yl methanol; bmse000683; 2-(hydroxymethyl)napthalene; 2-(Hydroxymethyl)naphthalene; SCHEMBL94384; 2-Naphthalenemethanol, 98%; CHEMBL150445; F3395-0160; DTXSID70166607; ZINC968147; BCP27493; NSC408615; AKOS000249365; AC-5795; CS-W001953; FS-3194; NSC-408615; SY021110; AM20060936; FT-0608823; N0881; C02909; EN300-1263458; 592N387; J-510146; Q27103227
CAS 1592-38-7
PubChem CID 74128
ChEMBL ID CHEMBL150445
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthalenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthalenes

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: 158.2 ALogp: 2.2
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 2
Heavy Atoms: 12 QED Weighted: 0.676

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.276 MDCK Permeability: 0.00001860
Pgp-inhibitor: 0.003 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.96
30% Bioavailability (F30%): 0.187

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.897 Plasma Protein Binding (PPB): 90.14%
Volume Distribution (VD): 1.485 Fu: 11.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.971 CYP1A2-substrate: 0.388
CYP2C19-inhibitor: 0.683 CYP2C19-substrate: 0.161
CYP2C9-inhibitor: 0.144 CYP2C9-substrate: 0.173
CYP2D6-inhibitor: 0.395 CYP2D6-substrate: 0.838
CYP3A4-inhibitor: 0.037 CYP3A4-substrate: 0.369

ADMET: Excretion

Clearance (CL): 10.848 Half-life (T1/2): 0.663

ADMET: Toxicity

hERG Blockers: 0.053 Human Hepatotoxicity (H-HT): 0.051
Drug-inuced Liver Injury (DILI): 0.499 AMES Toxicity: 0.229
Rat Oral Acute Toxicity: 0.029 Maximum Recommended Daily Dose: 0.099
Skin Sensitization: 0.814 Carcinogencity: 0.711
Eye Corrosion: 0.023 Eye Irritation: 0.991
Respiratory Toxicity: 0.034
*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.