N-((1-((4-Chlorophenyl)amino)-1-oxopropan-2-yl)oxy)-3,5-bis(trifluoromethyl)benzamide

Introduction

CAS No. :	285986-88-1	MDL No. :	MFCD01566719
Formula :	C18H13ClF6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSMXVSGJIDFLKP-UHFFFAOYSA-N
M.W :	454.75	Pubchem ID :	2726015
Synonyms :		Chemical Name :	N-((1-((4-Chlorophenyl)amino)-1-oxopropan-2-yl)oxy)-3,5-bis(trifluoromethyl)benzamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.18
TPSA :	67.43 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.95
Log Po/w (WLOGP) :	7.18
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	4.73
Consensus Log Po/w :	4.78

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.48
Solubility :	0.00151 mg/ml ; 0.00000331 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.1
Solubility :	0.000358 mg/ml ; 0.000000787 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.35
Solubility :	0.0000203 mg/ml ; 0.0000000446 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.3

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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