CAS RN: 328012-09-5
1-cinnamoyl-1H-1,2,3-benzotriazole
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS328012-09-5
- Purity/Analytical Methods: >99.0%
328012-09-5 / 1-(benzotriazol-1-yl)-3-phenylprop-2-en-1-one
Basic Information
CAS
328012-09-5
Multi CAS
Yes
Molecular Formula
C15H11N3O
Molecular Weight
249.270000
Exact Mass
249.090212
InChI
InChI=1S/C15H11N3O/c19-15(11-10-12-6-2-1-3-7-12)18-14-9-5-4-8-13(14)16-17-18/h1-11H/b11-10+
InChIKey
OYYVHLPZRRNXJQ-ZHACJKMWSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
73.63
TPSA
47.78
LogP / Solubility
WLOGP
2.78
MLOGP
2.46
XLogP3
3.1
Consensus LogP
2.78
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-2.26
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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