2-(4-Chlorophenyl)-3-methyl-N-(thiazol-2-yl)butanamide

Introduction

CAS No. :	300851-67-6	MDL No. :	MFCD02666163
Formula :	C14H15ClN2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZYDQCGCBQYFSE-UHFFFAOYSA-N
M.W :	294.80	Pubchem ID :	4307629
Synonyms :	(±)-4-CMTB	Chemical Name :	2-(4-Chlorophenyl)-3-methyl-N-(thiazol-2-yl)butanamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.34
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 :	No
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	4.44
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0142 mg/ml ; 0.0000481 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.23
Solubility :	0.00174 mg/ml ; 0.00000591 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00151 mg/ml ; 0.00000513 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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

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