(E)-2-(2,3-Dichlorobenzylidene)hydrazine-1-carboximidamide

Introduction

CAS No. :	2022961-17-5	MDL No. :	MFCD03653280
Formula :	C8H8Cl2N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	231.08	Pubchem ID :	-
Synonyms :		Chemical Name :	(E)-2-(2,3-Dichlorobenzylidene)hydrazine-1-carboximidamide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	59.02
TPSA :	74.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.06
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.554 mg/ml ; 0.0024 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.17 mg/ml ; 0.000734 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0704 mg/ml ; 0.000305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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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