CAS RN: 129731-10-8
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- Product code: starshine_CAS129731-10-8
- Purity/Analytical Methods: >99.0%
129731-10-8 / 6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
Basic Information
CAS
129731-10-8
Multi CAS
No
Molecular Formula
C16H13ClN6
Molecular Weight
324.770000
Exact Mass
324.089022
SMILES
CN1C2=C(C=CC(=C2)[C@H](C3=CC=C(C=C3)Cl)N4C=NC=N4)N=N1
InChI
InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3/t16-/m0/s1
InChIKey
XLMPPFTZALNBFS-INIZCTEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
20
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
87.22
TPSA
61.42
LogP / Solubility
WLOGP
2.85
MLOGP
2.52
XLogP3
3.1
Consensus LogP
2.82
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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