2-Hydroxy-2-[4-(trifluoromethyl)phenyl]acetonitrile

Introduction

CAS No. :	168013-75-0	MDL No. :	MFCD12169340
Formula :	C9H6F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYWXAQVYSYFVIG-UHFFFAOYSA-N
M.W :	201.15	Pubchem ID :	14293620
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 :	1.0
Molar Refractivity :	42.13
TPSA :	44.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.39
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.673 mg/ml ; 0.00335 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.701 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.285 mg/ml ; 0.00142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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