[1,1'-Biphenyl]-3-ylhydrazine hydrochloride

Introduction

CAS No. :	109221-88-7	MDL No. :	MFCD06738781
Formula :	C12H13ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXOUQUVFXCPQAR-UHFFFAOYSA-N
M.W :	220.70	Pubchem ID :	12283556
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.05
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) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0248 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-4.11
Solubility :	0.0173 mg/ml ; 0.0000782 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00546 mg/ml ; 0.0000247 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.73

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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