2-Amino-6-(trifluoromethyl)benzonitrile

Introduction

CAS No. :	58458-11-0	MDL No. :	MFCD08741381
Formula :	C8H5F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKKKKTUZACXWLU-UHFFFAOYSA-N
M.W :	186.13	Pubchem ID :	22625195
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.56
TPSA :	49.81 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.308 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.152 mg/ml ; 0.000817 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.181 mg/ml ; 0.000973 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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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