N-(2-Methyl-2-(2-phenyloxazol-4-yl)propyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide

Introduction

CAS No. :	1314891-22-9	MDL No. :	MFCD26522024
Formula :	C23H19F3N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTCSXAUJBQZZSN-UHFFFAOYSA-N
M.W :	456.42	Pubchem ID :	67324851
Synonyms :	TFMO 2	Chemical Name :	N-(2-Methyl-2-(2-phenyloxazol-4-yl)propyl)-3-(5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.22
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	112.02
TPSA :	94.05 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.1
Log Po/w (XLOGP3) :	4.94
Log Po/w (WLOGP) :	6.27
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	5.12
Consensus Log Po/w :	4.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.75
Solubility :	0.000817 mg/ml ; 0.00000179 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.65
Solubility :	0.000102 mg/ml ; 0.000000223 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.24
Solubility :	0.000000261 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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