CAS RN: 729613-71-2
2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid(SALTDATA: FREE)
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS729613-71-2
- Purity/Analytical Methods: >99.0%
729613-71-2 / 6,7,8,9-tetrahydro-5H-carbazole-2-carboxylic acid
Basic Information
CAS
729613-71-2
Multi CAS
No
Molecular Formula
C13H13NO2
Molecular Weight
215.250000
Exact Mass
215.094629
InChI
InChI=1S/C13H13NO2/c15-13(16)8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h5-7,14H,1-4H2,(H,15,16)
InChIKey
PCWDMUSCUJPFII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
61.9
TPSA
53.09
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
2.8
Consensus LogP
2.65
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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