4-Methoxy-2-(trifluoromethyl)benzonitrile

Introduction

CAS No. :	875664-48-5	MDL No. :	MFCD06797342
Formula :	C9H6F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FNPSTMJRNVUTJV-UHFFFAOYSA-N
M.W :	201.15	Pubchem ID :	2783160
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.65
TPSA :	33.02 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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.286 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.292 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0632 mg/ml ; 0.000314 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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