Benzhydrylhydrazine hydrochloride

Introduction

CAS No. :	96329-22-5	MDL No. :	MFCD12031992
Formula :	C13H15ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GSOMNZHHJATIBW-UHFFFAOYSA-N
M.W :	234.73	Pubchem ID :	20217477
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.37
TPSA :	38.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	3.22
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0693 mg/ml ; 0.000295 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0847 mg/ml ; 0.000361 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.66
Solubility :	0.00514 mg/ml ; 0.0000219 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

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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