3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide

Introduction

CAS No. :	376640-41-4	MDL No. :	MFCD13152134
Formula :	C17H21ClN4O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDPRNGAPPNPYQQ-UHFFFAOYSA-N
M.W :	428.96	Pubchem ID :	6918651
Synonyms :		Chemical Name :	3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.41
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.72
TPSA :	119.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0863 mg/ml ; 0.000201 mol/l
Class :	Soluble
Log S (Ali) :	-4.18
Solubility :	0.0282 mg/ml ; 0.0000657 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.21
Solubility :	0.00264 mg/ml ; 0.00000617 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.49

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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