CAS RN: 129192-15-0
3-AMino-5-phenylbenzoic acid
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS129192-15-0
- Purity/Analytical Methods: >99.0%
129192-15-0 / 3-amino-5-phenylbenzoic acid
Basic Information
CAS
129192-15-0
Multi CAS
No
Molecular Formula
C13H11NO2
Molecular Weight
213.230000
Exact Mass
213.078979
SMILES
C1=CC=C(C=C1)C2=CC(=CC(=C2)N)C(=O)O
InChI
InChI=1S/C13H11NO2/c14-12-7-10(6-11(8-12)13(15)16)9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)
InChIKey
PJLVKTCJJCTCCZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
63.25
TPSA
63.32
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
2.4
Consensus LogP
2.45
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-2.15
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
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