ID: ALA500587

Max Phase: Preclinical

Molecular Formula: C15H23Br

Molecular Weight: 283.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CC[C@H](Br)C(C)(C)[C@]12CC=C(C)CC2

Standard InChI:  InChI=1S/C15H23Br/c1-11-7-9-15(10-8-11)12(2)5-6-13(16)14(15,3)4/h7,13H,2,5-6,8-10H2,1,3-4H3/t13-,15-/m0/s1

Standard InChI Key:  ZATQJGNPERFQSF-ZFWWWQNUSA-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: 283.25

Molecular Weight (Monoisotopic): 282.0983

AlogP: 5.24

#Rotatable Bonds: 0

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 0

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.42

Np Likeness Score: 3.35

References

1. König GM, Wright AD..  (1997)  Laurencia rigida: chemical investigations of its antifouling dichloromethane extract.,  60  (10): [PMID:9358636] [10.1021/np970181r]

Source

Source(1):

• Scientific Literature