(5-Chloro-2-(2-(methylamino)thiazol-4-yl)pyridin-4-yl)(4-(4-chlorobenzyl)piperazin-1-yl)methanone

Introduction

CAS No. :	2123489-30-3	MDL No. :	MFCD31744539
Formula :	C21H21Cl2N5OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MVXAYIXYYOVALX-UHFFFAOYSA-N
M.W :	462.40	Pubchem ID :	133080583
Synonyms :		Chemical Name :	(5-Chloro-2-(2-(methylamino)thiazol-4-yl)pyridin-4-yl)(4-(4-chlorobenzyl)piperazin-1-yl)methanone

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	130.09
TPSA :	89.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.86
Log Po/w (XLOGP3) :	3.92
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	4.88
Consensus Log Po/w :	3.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.2
Solubility :	0.00292 mg/ml ; 0.00000631 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.5
Solubility :	0.00146 mg/ml ; 0.00000316 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.62
Solubility :	0.000011 mg/ml ; 0.0000000237 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.47

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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