3-Nitro-4-(trifluoromethyl)benzonitrile

Introduction

CAS No. :	1227489-72-6	MDL No. :	MFCD16606333
Formula :	C8H3F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MKUMCYKZOUGCDR-UHFFFAOYSA-N
M.W :	216.12	Pubchem ID :	56973632
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 :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.324 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0764 mg/ml ; 0.000354 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 :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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