N-(4-Cyano-3-(trifluoromethyl)phenyl)-2,2,2-trifluoroacetamide

Introduction

CAS No. :	1155800-45-5	MDL No. :	MFCD18074383
Formula :	C10H4F6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHJWLBKVUGJDIT-UHFFFAOYSA-N
M.W :	282.14	Pubchem ID :	52991949
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.66
TPSA :	52.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	3.54
Log Po/w (WLOGP) :	5.3
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0458 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.013 mg/ml ; 0.0000462 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0158 mg/ml ; 0.0000558 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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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