4-Chloro-N-(2-(4-chlorobenzyl)-3-oxo-2,3-dihydro-1,2,4-thiadiazol-5-yl)benzamide

Introduction

CAS No. :	1261289-04-6	MDL No. :	MFCD31657425
Formula :	C16H11Cl2N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEDWLYRQKUTOAX-UHFFFAOYSA-N
M.W :	380.25	Pubchem ID :	50923806
Synonyms :	O-304X	Chemical Name :	4-Chloro-N-(2-(4-chlorobenzyl)-3-oxo-2,3-dihydro-1,2,4-thiadiazol-5-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.36
TPSA :	92.23 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 :	Yes
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.98
Solubility :	0.00397 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.75
Solubility :	0.000672 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.61
Solubility :	0.0000927 mg/ml ; 0.000000244 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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