CAS RN: 913723-61-2
Cl-Amidine
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS913723-61-2
- Purity/Analytical Methods: >99.0%
913723-61-2 / N-[1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]benzamide
Basic Information
CAS
913723-61-2
Multi CAS
Yes
Molecular Formula
C14H19CLN4O2
Molecular Weight
310.780000
Exact Mass
310.119654
InChI
InChI=1S/C14H19ClN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21)/t11-/m0/s1
InChIKey
BPWATVWOHQZVRP-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
3
Molar refractivity
83.33
TPSA
110.57
LogP / Solubility
WLOGP
0.65
MLOGP
0.58
XLogP3
0.5
Consensus LogP
0.58
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.16
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
3
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