2-(1-Benzyl-5-(4-(trifluoromethoxy)phenyl)-1H-indol-3-yl)-2-oxoacetic acid

Introduction

CAS No. :	393105-53-8	MDL No. :	MFCD09475615
Formula :	C24H16F3NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODXQFEWQSHNQNI-UHFFFAOYSA-N
M.W :	439.38	Pubchem ID :	6450819
Synonyms :	PAI-039;Tiplasinin	Chemical Name :	2-(1-Benzyl-5-(4-(trifluoromethoxy)phenyl)-1H-indol-3-yl)-2-oxoacetic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.08
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.77
TPSA :	68.53 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 :	No
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	5.81
Log Po/w (WLOGP) :	6.78
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	4.91
Consensus Log Po/w :	4.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.25
Solubility :	0.000248 mg/ml ; 0.000000565 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.02
Solubility :	0.000042 mg/ml ; 0.0000000956 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.73
Solubility :	0.00000814 mg/ml ; 0.0000000185 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.71

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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