CAS RN: 4197-24-4
CARBOL FUCHSIN
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS4197-24-4
- Purity/Analytical Methods: >99.0%
4197-24-4 / 4-[(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]aniline;phenol;hydrochloride
Basic Information
CAS
4197-24-4
Multi CAS
Yes
Molecular Formula
C26H26CLN3O
Molecular Weight
432.000000
Exact Mass
431.176440
InChI
InChI=1S/C20H19N3.C6H6O.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;7-6-4-2-1-3-5-6;/h2-12,23H,21-22H2,1H3;1-5,7H;1H
InChIKey
OJMCKWBCYWWUOZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.04
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
133.71
TPSA
96.12
LogP / Solubility
WLOGP
6
MLOGP
5.31
XLogP3
6
Consensus LogP
5.77
Log S (ESOL)
-6.6
Class (ESOL)
Insoluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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