Benzylhydrazine dihydrochloride

Introduction

CAS No. :	20570-96-1	MDL No. :	MFCD00012921
Formula :	C7H12Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MSJHOJKVMMEMNX-UHFFFAOYSA-N
M.W :	195.09	Pubchem ID :	146540
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.62
TPSA :	38.05 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	-5.27
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	-0.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.295 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.295 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.695 mg/ml ; 0.00356 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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