CAS RN: 951441-04-6
Sephin 1
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS951441-04-6
- Purity/Analytical Methods: >99.0%
951441-04-6 / 2-[(2-chlorophenyl)methylideneamino]guanidine
Basic Information
CAS
951441-04-6
Multi CAS
Yes
Molecular Formula
C8H9CLN4
Molecular Weight
196.640000
Exact Mass
196.051574
InChI
InChI=1S/C8H9ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)
InChIKey
PDWJALXSRRSUHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.86
TPSA
76.76
LogP / Solubility
WLOGP
0.95
MLOGP
0.83
XLogP3
1.1
Consensus LogP
0.96
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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