CAS RN: 876718-01-3
2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BENZOIC ACID
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- Product code: starshine_CAS876718-01-3
- Purity/Analytical Methods: >99.0%
876718-01-3 / 2-(1,2,4-triazol-1-ylmethyl)benzoic acid
Basic Information
CAS
876718-01-3
Multi CAS
No
Molecular Formula
C10H9N3O2
Molecular Weight
203.200000
Exact Mass
203.069477
InChI
InChI=1S/C10H9N3O2/c14-10(15)9-4-2-1-3-8(9)5-13-7-11-6-12-13/h1-4,6-7H,5H2,(H,14,15)
InChIKey
KPKNLIVZZRDKGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.53
TPSA
68.01
LogP / Solubility
WLOGP
1.02
MLOGP
0.9
XLogP3
1.1
Consensus LogP
1.01
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.23
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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