ID: ALA2229469

Max Phase: Preclinical

Molecular Formula: C13H18ClNO

Molecular Weight: 203.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)C=Cc2cc(CCN)ccc2O1.Cl

Standard InChI:  InChI=1S/C13H17NO.ClH/c1-13(2)7-5-11-9-10(6-8-14)3-4-12(11)15-13;/h3-5,7,9H,6,8,14H2,1-2H3;1H

Standard InChI Key:  FEEUZZFWOKNJNK-UHFFFAOYSA-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: 203.28

Molecular Weight (Monoisotopic): 203.1310

AlogP: 2.37

#Rotatable Bonds: 2

Polar Surface Area: 35.25

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.81

CX LogP: 2.29

CX LogD: -0.03

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.80

Np Likeness Score: 2.04

References

1. Meepagala KM, Schrader KK, Burandt CL, Wedge DE, Duke SO..  (2010)  New class of algicidal compounds and fungicidal activities derived from a chromene amide of Amyris texana.,  58  (17): [PMID:20695429] [10.1021/jf101626g]

Source

Source(1):

• Scientific Literature