CAS RN: 8004-94-2
Basic Violet 8
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTB4731
8004-94-2 / 2-N,2-N-dimethyl-10-phenylphenazin-10-ium-2,8-diamine chloride
Basic Information
CAS
8004-94-2
Multi CAS
No
Molecular Formula
C20H19CLN4
Molecular Weight
350.800000
Exact Mass
350.129824
InChI
InChI=1S/C20H18N4.ClH/c1-23(2)16-9-11-18-20(13-16)24(15-6-4-3-5-7-15)19-12-14(21)8-10-17(19)22-18;/h3-13,21H,1-2H3;1H
InChIKey
SQHWUYVHKRVCMD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
20
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
99.52
TPSA
46.03
LogP / Solubility
WLOGP
0.32
MLOGP
0.3
XLogP3
0.32
Consensus LogP
0.31
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately 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)
-4.64
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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