NPs Basic Information

Name
1,2-Propanediol, 1-phenyl-, (1R,2R)-
Molecular Formula C9H12O2
IUPAC Name*
(1R,2R)-1-phenylpropane-1,2-diol
SMILES
C[C@H]([C@@H](C1=CC=CC=C1)O)O
InChI
InChI=1S/C9H12O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9-11H,1H3/t7-,9+/m1/s1
InChIKey
MZQZXSHFWDHNOW-APPZFPTMSA-N
Synonyms
(1r,2r)-1-phenyl-1,2-propanediol; 1,2-Propanediol, 1-phenyl-, (1R,2R)-; 40421-51-0; (1R,2R)-1-PHENYLPROPANE-1,2-DIOL; SCHEMBL517001; DTXSID10434019; ZINC2039191; AKOS006277762
CAS 40421-51-0
PubChem CID 10009279
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylpropanes
          • Direct Parent: Phenylpropanes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 152.19 ALogp: 1.1
HBD: 2 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.675

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.732 MDCK Permeability: 0.00001450
Pgp-inhibitor: 0 Pgp-substrate: 0.026
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.026
30% Bioavailability (F30%): 0.453

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.669 Plasma Protein Binding (PPB): 62.84%
Volume Distribution (VD): 1.908 Fu: 36.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.155 CYP1A2-substrate: 0.326
CYP2C19-inhibitor: 0.046 CYP2C19-substrate: 0.316
CYP2C9-inhibitor: 0.021 CYP2C9-substrate: 0.377
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.324
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.307

ADMET: Excretion

Clearance (CL): 4.371 Half-life (T1/2): 0.739

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.029
Drug-inuced Liver Injury (DILI): 0.065 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.03 Maximum Recommended Daily Dose: 0.008
Skin Sensitization: 0.096 Carcinogencity: 0.027
Eye Corrosion: 0.013 Eye Irritation: 0.975
Respiratory Toxicity: 0.02
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001934 1.000 D00HHS 0.658
ENC000191 0.571 D0LG8E 0.658
ENC000173 0.568 D05BMG 0.415
ENC001033 0.467 D0T3LF 0.415
ENC000654 0.452 D04EYC 0.409
ENC000052 0.429 D05OIS 0.395
ENC000064 0.429 D0P6UB 0.386
ENC001005 0.419 D0X9RY 0.341
ENC001819 0.400 D0R1CR 0.340
ENC004714 0.400 D0U0RZ 0.333
*Note: the compound similarity was calculated by RDKIT.