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CAS 89915-39-9 b-Carboline-1-propanoic acid molecular structure lightbox
CAS RN: 89915-39-9

b-Carboline-1-propanoic acid

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  • Product code: starshine_CAS89915-39-9
  • Purity/Analytical Methods: >99.0%
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89915-39-9 / 3-(9H-pyrido[3,4-b]indol-1-yl)propanoic acid

Standard CAS: 89915-39-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89915-39-9
Multi CAS
No
Molecular Formula
C14H12N2O2
Molecular Weight
240.260000
Exact Mass
240.089878
InChI
InChI=1S/C14H12N2O2/c17-13(18)6-5-12-14-10(7-8-15-12)9-3-1-2-4-11(9)16-14/h1-4,7-8,16H,5-6H2,(H,17,18)
InChIKey
CNUHEVWYPKFJHH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
13
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.56
TPSA
65.98

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.1
Consensus LogP
2.41
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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