N-(4-(Bis(4-(dimethylamino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chlo

Introduction

CAS No. :	548-62-9	MDL No. :	MFCD00011750
Formula :	C25H30ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZXJXZNDDNMQXFV-UHFFFAOYSA-M
M.W :	407.98	Pubchem ID :	11057
Synonyms :	Gentian Violet;Methyl Violet 10B;Hexamethylpararosaniline Chloride;Basic Violet 3;Methylrosanilinium chloride	Chemical Name :	N-(4-(Bis(4-(dimethylamino)phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium chloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	128.45
TPSA :	9.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.21
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	1.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.54 mg/ml ; 0.00132 mol/l
Class :	Soluble
Log S (Ali) :	-0.52
Solubility :	124.0 mg/ml ; 0.303 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-6.65
Solubility :	0.0000909 mg/ml ; 0.000000223 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.11

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338-P501	UN#:	3077
Hazard Statements:	H302-H318-H351-H410	Packing Group:	Ⅲ
GHS Pictogram:

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