4-(4-Chlorophenyl)-2-(2-cyclopentylidenehydrazineyl)thiazole

Introduction

CAS No. :	357649-93-5	MDL No. :	MFCD02307488
Formula :	C14H14ClN3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YYTHPXHGWSAKIZ-UHFFFAOYSA-N
M.W :	291.80	Pubchem ID :	25193530
Synonyms :		Chemical Name :	4-(4-Chlorophenyl)-2-(2-cyclopentylidenehydrazineyl)thiazole

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.66
TPSA :	65.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	5.16
Consensus Log Po/w :	4.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.0087 mg/ml ; 0.0000298 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.29
Solubility :	0.00151 mg/ml ; 0.00000518 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000373 mg/ml ; 0.00000128 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

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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