4-Hydrazinylbenzonitrile hydrochloride

Introduction

CAS No. :	2863-98-1	MDL No. :	MFCD00673994
Formula :	C7H8ClN3	Boiling Point :	-
Linear Structure Formula :	NCC6H4NHNH3Cl	InChI Key :	UXDLLFIRCVPPQP-UHFFFAOYSA-N
M.W :	169.61	Pubchem ID :	16212962
Synonyms :	4-Cyanophenylhydrazine hydrochloride	Chemical Name :	4-Hydrazinylbenzonitrile hydrochloride

Physicochemical Properties

Num. heavy atoms :	11
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 :	45.33
TPSA :	61.84 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 :	Yes
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.7 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.12
Solubility :	1.3 mg/ml ; 0.00766 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.22 mg/ml ; 0.00721 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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