(4-Chlorobenzyl)hydrazine dihydrochloride

Introduction

CAS No. :	1185303-65-4	MDL No. :	MFCD06800401
Formula :	C7H11Cl3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQORAWUVXYYPLS-UHFFFAOYSA-N
M.W :	229.54	Pubchem ID :	45074964
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	55.86
TPSA :	38.05 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) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0906 mg/ml ; 0.000395 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0753 mg/ml ; 0.000328 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.184 mg/ml ; 0.0008 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

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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