N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methyloxirane-2-carboxamide

Introduction

CAS No. :	90357-51-0	MDL No. :	MFCD08460201
Formula :	C12H9F3N2O2	Boiling Point :	-
Linear Structure Formula :	OCH2C(CH3)(CONHC6H3(CF3)(CN))	InChI Key :	UQUQTWDUTIAAAY-UHFFFAOYSA-N
M.W :	270.21	Pubchem ID :	10149314
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.09
TPSA :	65.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.23

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 :	0.894 mg/ml ; 0.00331 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.736 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0248 mg/ml ; 0.0000916 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P201-P264-P280-P302+P352+P312-P304+P340+P312	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H341	Packing Group:	N/A
GHS Pictogram:

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