N,N-Dimethyl-10-(3-(4-methylpiperazin-1-yl)propyl)-10H-phenothiazine-2-sulfonamide

Introduction

CAS No. :	316-81-4	MDL No. :	MFCD00867741
Formula :	C22H30N4O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VZYCZNZBPPHOFY-UHFFFAOYSA-N
M.W :	446.63	Pubchem ID :	9429
Synonyms :	RP 7843;SKF 5883;Thioperazine	Chemical Name :	N,N-Dimethyl-10-(3-(4-methylpiperazin-1-yl)propyl)-10H-phenothiazine-2-sulfonamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	133.9
TPSA :	80.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00997 mg/ml ; 0.0000223 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.78
Solubility :	0.00748 mg/ml ; 0.0000168 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.65
Solubility :	0.000995 mg/ml ; 0.00000223 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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