CAS RN: 59132-30-8
2,3,4,9-Tetrahydro-1H-pyrido(3,4-b)indole-1,3-dicarboxylic acid
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- Product code: starshine_CAS59132-30-8
- Purity/Analytical Methods: >99.0%
59132-30-8 / 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1,3-dicarboxylic acid
Basic Information
CAS
59132-30-8
Multi CAS
Yes
Molecular Formula
C13H12N2O4
Molecular Weight
260.240000
Exact Mass
260.079707
InChI
InChI=1S/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19)
InChIKey
ZWMZDKZTZLGVRQ-UHFFFAOYSA-N
Physical Properties
Melting Point
270 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
4
Molar refractivity
66.94
TPSA
102.42
LogP / Solubility
WLOGP
0.89
MLOGP
0.79
XLogP3
-1.4
Consensus LogP
0.09
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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