CAS RN: 934369-14-9
TY-52156
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS934369-14-9
- Purity/Analytical Methods: >99.0%
934369-14-9 / N-(4-chloroanilino)-N'-(4-chlorophenyl)-3,3-dimethyl-2-oxobutanimidamide
Basic Information
CAS
934369-14-9
Multi CAS
No
Molecular Formula
C18H19CL2N3O
Molecular Weight
364.300000
Exact Mass
363.090518
InChI
InChI=1S/C18H19Cl2N3O/c1-18(2,3)16(24)17(21-14-8-4-12(19)5-9-14)23-22-15-10-6-13(20)7-11-15/h4-11,22H,1-3H3,(H,21,23)
InChIKey
XONRRGIRSGNWFP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
101.22
TPSA
53.49
LogP / Solubility
WLOGP
5.26
MLOGP
4.64
XLogP3
6.3
Consensus LogP
5.4
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.87
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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