CAS RN: 224967-52-6
Basic Green 5
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- Product code: starshine_CAS224967-52-6
- Purity/Analytical Methods: >99.0%
224967-52-6 / [7-(dimethylamino)-4-nitrophenothiazin-3-ylidene]-dimethylazanium chloride
Basic Information
CAS
224967-52-6
Multi CAS
No
Molecular Formula
C16H17ClN4O2S
Molecular Weight
364.900000
Exact Mass
364.076075
SMILES
CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C(=C3S2)[N+](=O)[O-].[Cl-]
InChI
InChI=1S/C16H17N4O2S.ClH/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22;/h5-9H,1-4H3;1H/q+1;/p-1
InChIKey
YYGBVRCTHASBKD-UHFFFAOYSA-M
Physical Properties
Physical Description
Brown-black solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
14
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
94.34
TPSA
62.28
LogP / Solubility
WLOGP
-0.59
MLOGP
-0.5
XLogP3
-0.59
Consensus LogP
-0.56
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-5.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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