4-Hydrazinylbenzonitrile

Introduction

CAS No. :	17672-27-4	MDL No. :	MFCD02663085
Formula :	C7H7N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	133.15	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.36
TPSA :	61.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	0.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	6.55 mg/ml ; 0.0492 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	6.9 mg/ml ; 0.0518 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	0.96 mg/ml ; 0.00721 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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