ID: ALA1908058

Max Phase: Preclinical

Molecular Formula: C10H16O

Molecular Weight: 152.24

Molecule Type: Small molecule

Representations

Synonyms (1): Carveol
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C(C)C1CC=C(C)[C@@H](O)C1

Standard InChI:  InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9?,10-/m0/s1

Standard InChI Key:  BAVONGHXFVOKBV-AXDSSHIGSA-N

Molecule Features

Natural Product: Yes

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: 152.24

Molecular Weight (Monoisotopic): 152.1201

AlogP: 2.28

#Rotatable Bonds: 1

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.57

Np Likeness Score: 2.97

References

1. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

2. Abbassy MA, Abdelgaleil SAM, Belal ASH, Abdel Rasoula MAA..  (2007)  Insecticidal, antifeedant and antifungal activities of two glucosides isolated from the seeds of Simmondsia chinensis,  26  (3): [10.1016/j.indcrop.2007.04.005]

Source

Source(1):

• Scientific Literature