NPs Basic Information

Name
(1S,2R)-1-Phenyl-1,2-propanediol
Molecular Formula C9H12O2
IUPAC Name*
(1S,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-VXNVDRBHSA-N
Synonyms
erythro-1-Phenylpropane-1,2-diol; SCHEMBL6483432; (S,r)-1-phenyl-1,2-propanediol; ZINC2039193; (1S,2R)-1-Phenyl-1,2-propanediol
CAS NA
PubChem CID 9898882
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: -4.586 MDCK Permeability: 0.00001740
Pgp-inhibitor: 0 Pgp-substrate: 0.053
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.282
30% Bioavailability (F30%): 0.697

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.386 Plasma Protein Binding (PPB): 48.22%
Volume Distribution (VD): 1.713 Fu: 47.74%

ADMET: Metabolism

CYP1A2-inhibitor: 0.206 CYP1A2-substrate: 0.555
CYP2C19-inhibitor: 0.046 CYP2C19-substrate: 0.375
CYP2C9-inhibitor: 0.019 CYP2C9-substrate: 0.345
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.288
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.357

ADMET: Excretion

Clearance (CL): 6.711 Half-life (T1/2): 0.729

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.031
Drug-inuced Liver Injury (DILI): 0.13 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.065 Maximum Recommended Daily Dose: 0.008
Skin Sensitization: 0.077 Carcinogencity: 0.046
Eye Corrosion: 0.005 Eye Irritation: 0.914
Respiratory Toxicity: 0.017
*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
ENC001960 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
ENC000064 0.429 D05OIS 0.395
ENC000052 0.429 D0P6UB 0.386
ENC001005 0.419 D0X9RY 0.341
ENC004714 0.400 D0R1CR 0.340
ENC003112 0.400 D0U0RZ 0.333
*Note: the compound similarity was calculated by RDKIT.