4-Hydrazinyl-3-(trifluoromethyl)benzonitrile

Introduction

CAS No. :	184163-56-2	MDL No. :	MFCD04972777
Formula :	C8H6F3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGGXBOOGNPKSRU-UHFFFAOYSA-N
M.W :	201.15	Pubchem ID :	40427114
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.37
TPSA :	61.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.836 mg/ml ; 0.00416 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.424 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.172 mg/ml ; 0.000855 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310+P330-P302+P352-P305+P351+P338+P310	UN#:	2811
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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