N-(4-Mesitylthiazol-2-yl)benzamide

Introduction

CAS No. :	1001753-24-7	MDL No. :	MFCD04722622
Formula :	C19H18N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCZLNJTXHZPHLM-UHFFFAOYSA-N
M.W :	322.42	Pubchem ID :	7918451
Synonyms :		Chemical Name :	N-(4-Mesitylthiazol-2-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.16
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.66
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) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	4.88
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	5.79
Consensus Log Po/w :	4.35

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 :	0.00205 mg/ml ; 0.00000636 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.09
Solubility :	0.000262 mg/ml ; 0.000000813 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.47
Solubility :	0.000011 mg/ml ; 0.000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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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