CAS RN: 74214-62-3
ETHYL BETA-CARBOLINE-3-CARBOXYLATE
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS74214-62-3
- Purity/Analytical Methods: >99.0%
74214-62-3 / ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
Basic Information
CAS
74214-62-3
Multi CAS
Yes
Molecular Formula
C14H12N2O2
Molecular Weight
240.260000
Exact Mass
240.089878
InChI
InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3
InChIKey
KOVRZNUMIKACTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
13
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.56
TPSA
54.98
LogP / Solubility
WLOGP
2.89
MLOGP
2.55
XLogP3
2.9
Consensus LogP
2.78
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-2.13
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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