CAS RN: 896466-04-9
AT9283
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9 package records8 with current stock4 grade groups
- Product code: starshine_CAS896466-04-9
- Purity/Analytical Methods: >99.0%
896466-04-9 / 1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
Basic Information
CAS
896466-04-9
Multi CAS
Yes
Molecular Formula
C19H23N7O2
Molecular Weight
381.400000
Exact Mass
381.191323
InChI
InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)
InChIKey
LOLPPWBBNUVNQZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
14
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
4
Molar refractivity
104.95
TPSA
110.96
LogP / Solubility
WLOGP
2.07
MLOGP
1.84
XLogP3
0.5
Consensus LogP
1.47
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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