CAS RN: 51035-05-3
(3-amino-9H-carbazol-9-yl)acetic acid
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS51035-05-3
- Purity/Analytical Methods: >99.0%
51035-05-3 / 2-(3-aminocarbazol-9-yl)acetic acid
Basic Information
CAS
51035-05-3
Multi CAS
No
Molecular Formula
C14H12N2O2
Molecular Weight
240.260000
Exact Mass
240.089878
InChI
InChI=1S/C14H12N2O2/c15-9-5-6-13-11(7-9)10-3-1-2-4-12(10)16(13)8-14(17)18/h1-7H,8,15H2,(H,17,18)
InChIKey
KYOFKSKTUDFVRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
13
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.49
TPSA
68.25
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
