ID: ALA470263

Max Phase: Preclinical

Molecular Formula: C21H34O

Molecular Weight: 302.50

Molecule Type: Small molecule

Representations

Synonyms (1): 5-{8(Z)-Pentadecenyl}Phenol
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCC/C=C\CCCCCCCc1cccc(O)c1

Standard InChI:  InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7-

Standard InChI Key:  YLKVIMNNMLKUGJ-FPLPWBNLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 302.50

Molecular Weight (Monoisotopic): 302.2610

AlogP: 6.80

#Rotatable Bonds: 13

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.11

CX Basic pKa:

CX LogP: 8.05

CX LogD: 8.04

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.31

Np Likeness Score: 0.84

References

1. Shobha SV, Ramadoss CS, Ravindranath B.  (1994)  Inhibition of Soybean Lipoxygenase-1 by Anacardic Acids, Cardols, and Cardanols,  57  (12): [10.1021/np50114a025]

2. Lee JS, Cho YS, Park EJ, Kim J, Oh WK, Lee HS, Ahn JS..  (1998)  Phospholipase Cgamma1 inhibitory principles from the sarcotestas of Ginkgo biloba.,  61  (7): [PMID:9677265] [10.1021/np970367q]

3. Kubo I, Kinst-Hori I, Yokokawa Y..  (1994)  Tyrosinase inhibitors from Anacardium occidentale fruits.,  57  (4): [PMID:8021657] [10.1021/np50106a021]

Source

Source(1):

• Scientific Literature