2-(2,6-Dichlorobenzylidene)hydrazine-1-carboximidamide acetate

Introduction

CAS No. :	23256-50-0	MDL No. :	MFCD00153801
Formula :	C10H12Cl2N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCSPBPXATWBACD-GAYQJXMFSA-N
M.W :	291.13	Pubchem ID :	5702062
Synonyms :	Wy8678 acetate;BR-750	Chemical Name :	2-(2,6-Dichlorobenzylidene)hydrazine-1-carboximidamide acetate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	72.52
TPSA :	111.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.479 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0596 mg/ml ; 0.000205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0887 mg/ml ; 0.000305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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