N-(4-(2,4-Dimethylphenyl)thiazol-2-yl)benzamide

Introduction

CAS No. :	313553-47-8	MDL No. :	MFCD01356769
Formula :	C18H16N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JPMOKRWIYQGMJL-UHFFFAOYSA-N
M.W :	308.40	Pubchem ID :	959043
Synonyms :	IBT13131	Chemical Name :	N-(4-(2,4-Dimethylphenyl)thiazol-2-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.7
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 :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	4.49
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	5.28
Consensus Log Po/w :	4.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.00387 mg/ml ; 0.0000126 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.71
Solubility :	0.000607 mg/ml ; 0.00000197 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.09
Solubility :	0.0000252 mg/ml ; 0.0000000817 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

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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