2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1H-1,2,4-triazol-1-yl)phenyl)acetamide

Introduction

CAS No. :	1047953-91-2	MDL No. :
Formula :	C19H17Cl3N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWJGQZBSEMDPQP-UHFFFAOYSA-N
M.W :	455.72	Pubchem ID :	45942672
Synonyms :		Chemical Name :	2-Chloro-N-(4-(5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1H-1,2,4-triazol-1-yl)phenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.21
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	113.11
TPSA :	78.27 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) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	4.54
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	4.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.37
Solubility :	0.00196 mg/ml ; 0.00000431 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.91
Solubility :	0.000566 mg/ml ; 0.00000124 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.87
Solubility :	0.00000612 mg/ml ; 0.0000000134 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.15

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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