N-(3-Chloro-4-methylphenyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

Introduction

CAS No. :	223580-51-6	MDL No. :	MFCD00113740
Formula :	C11H10ClN3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJQYLJSMBWXGDV-UHFFFAOYSA-N
M.W :	267.73	Pubchem ID :	2804318
Synonyms :		Chemical Name :	N-(3-Chloro-4-methylphenyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.07
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0571 mg/ml ; 0.000213 mol/l
Class :	Soluble
Log S (Ali) :	-4.41
Solubility :	0.0104 mg/ml ; 0.0000389 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.83
Solubility :	0.00395 mg/ml ; 0.0000148 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P304+P340	UN#:	N/A
Hazard Statements:	H332	Packing Group:	N/A
GHS Pictogram:

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