CAS RN: 1333151-73-7
KPT-185
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4 package records2 with current stock2 grade groups
- Product code: starshine_CAS1333151-73-7
- Purity/Analytical Methods: >99.0%
1333151-73-7 / propan-2-yl (Z)-3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
Basic Information
CAS
1333151-73-7
Multi CAS
No
Molecular Formula
C16H16F3N3O3
Molecular Weight
355.310000
Exact Mass
355.114376
SMILES
CC(C)OC(=O)/C=C\N1C=NC(=N1)C2=CC(=CC(=C2)OC)C(F)(F)F
InChI
InChI=1S/C16H16F3N3O3/c1-10(2)25-14(23)4-5-22-9-20-15(21-22)11-6-12(16(17,18)19)8-13(7-11)24-3/h4-10H,1-3H3/b5-4+
InChIKey
NLNGWFLRRRYNIL-SNAWJCMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
83.57
TPSA
66.24
LogP / Solubility
WLOGP
3.39
MLOGP
3.01
XLogP3
3.4
Consensus LogP
3.27
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
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
Yes
Log Kp (skin permeation)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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