N-(4-Acetyl-5-methyl-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

Introduction

CAS No. :	72926-24-0	MDL No. :	MFCD00181155
Formula :	C13H15N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JEFVYQYZCAVNTP-UHFFFAOYSA-N
M.W :	277.34	Pubchem ID :	2930014
Synonyms :	K858	Chemical Name :	N-(4-Acetyl-5-methyl-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.63
TPSA :	87.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.62
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.782 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.241 mg/ml ; 0.000869 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0824 mg/ml ; 0.000297 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.71

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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