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CAS 638132-34-0 ONO-7300243 molecular structure lightbox
CAS RN: 638132-34-0

ONO-7300243

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  • Product code: starshine_CAS638132-34-0
  • Purity/Analytical Methods: >99.0%
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638132-34-0 / 2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]acetic acid

Standard CAS: 638132-34-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
638132-34-0
Multi CAS
No
Molecular Formula
C28H31NO5
Molecular Weight
461.500000
Exact Mass
461.220223
InChI
InChI=1S/C28H31NO5/c1-20-25(33-2)17-24(18-26(20)34-3)28(32)29(15-7-10-21-8-5-4-6-9-21)19-23-13-11-22(12-14-23)16-27(30)31/h4-6,8-9,11-14,17-18H,7,10,15-16,19H2,1-3H3,(H,30,31)
InChIKey
WGABOZPQOOZAOI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
1
Molar refractivity
131.57
TPSA
76.07

LogP / Solubility

WLOGP
4.91
MLOGP
4.36
XLogP3
5
Consensus LogP
4.76
Log S (ESOL)
-5.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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