(Z)-1-(2-Chloro-2-(2,4-dichlorophenyl)vinyl)-1H-1,2,4-triazole

Introduction

CAS No. :	117857-45-1	MDL No. :	MFCD00865331
Formula :	C10H6Cl3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XGLHZTBDUXXHOM-WMZJFQQLSA-N
M.W :	274.53	Pubchem ID :	3034012
Synonyms :	R 72063	Chemical Name :	(Z)-1-(2-Chloro-2-(2,4-dichlorophenyl)vinyl)-1H-1,2,4-triazole

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.5
TPSA :	30.71 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 :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0142 mg/ml ; 0.0000516 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.1
Solubility :	0.0219 mg/ml ; 0.0000798 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00884 mg/ml ; 0.0000322 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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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