N-(2-(2-(4-Chlorophenyl)thiazol-4-yl)ethyl)butyramide

Introduction

CAS No. :	932986-18-0	MDL No. :	MFCD08009374
Formula :	C15H17ClN2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYBFWKKCWTXCQX-UHFFFAOYSA-N
M.W :	308.83	Pubchem ID :	7518316
Synonyms :		Chemical Name :	N-(2-(2-(4-Chlorophenyl)thiazol-4-yl)ethyl)butyramide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.56
TPSA :	70.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	5.29
Consensus Log Po/w :	3.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0296 mg/ml ; 0.0000959 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.84
Solubility :	0.00442 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.42
Solubility :	0.000118 mg/ml ; 0.000000381 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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