CAS RN: 1258417-54-7
“ACT-389949(ACT389949)”
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8 package records7 with current stock2 grade groups
- Product code: starshine_CAS1258417-54-7
- Purity/Analytical Methods: >99.0%
1258417-54-7 / N-[2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
Basic Information
CAS
1258417-54-7
Multi CAS
No
Molecular Formula
C20H18F2N6O3
Molecular Weight
428.400000
Exact Mass
428.140845
SMILES
CC1=CC(=CC=C1)C2=C(N=C(O2)C)C(=O)NC3=NN(N=C3)CC4=NC(=CO4)C(C)(F)F
InChI
InChI=1S/C20H18F2N6O3/c1-11-5-4-6-13(7-11)18-17(24-12(2)31-18)19(29)26-15-8-23-28(27-15)9-16-25-14(10-30-16)20(3,21)22/h4-8,10H,9H2,1-3H3,(H,26,27,29)
InChIKey
PBTWPEDVIMHJEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
21
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
104.56
TPSA
111.87
LogP / Solubility
WLOGP
3.95
MLOGP
3.5
XLogP3
3.5
Consensus LogP
3.65
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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