2-(4-Chlorophenyl)-2-(2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl)acetonitri

Introduction

CAS No. :	101831-37-2	MDL No. :	MFCD00867203
Formula :	C17H9Cl3N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSZFUDFOPOMEET-UHFFFAOYSA-N
M.W :	407.64	Pubchem ID :	456389
Synonyms :	R-64433	Chemical Name :	2-(4-Chlorophenyl)-2-(2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl)acetonitrile

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.49
TPSA :	91.54 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.24
Solubility :	0.00235 mg/ml ; 0.00000576 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.69
Solubility :	0.000839 mg/ml ; 0.00000206 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.2
Solubility :	0.0000257 mg/ml ; 0.000000063 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.17

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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