N-(3-(Trifluoromethyl)phenyl)isobutyramide

Introduction

CAS No. :	1939-27-1	MDL No. :	MFCD00043455
Formula :	C11H12F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GETMKVRSDFVVHL-UHFFFAOYSA-N
M.W :	231.21	Pubchem ID :	137264
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.37
TPSA :	29.1 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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.0644 mg/ml ; 0.000279 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0292 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.11
Solubility :	0.0178 mg/ml ; 0.0000769 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.44

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

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