4-Nitro-3-(trifluoromethyl)benzonitrile

Introduction

CAS No. :	320-36-5	MDL No. :	MFCD05664270
Formula :	C8H3F3N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AVSDRULQBQMLES-UHFFFAOYSA-N
M.W :	216.12	Pubchem ID :	14405753
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.98
TPSA :	69.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.353 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0882 mg/ml ; 0.000408 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.377 mg/ml ; 0.00175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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