2-(2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetoxy)acetic acid

Introduction

CAS No. :	53164-05-9	MDL No. :	MFCD00151473
Formula :	C21H18ClNO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSQKKOOTNAMONP-UHFFFAOYSA-N
M.W :	415.82	Pubchem ID :	1981
Synonyms :	TVX 1322	Chemical Name :	2-(2-(1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetoxy)acetic acid

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.19
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.02
TPSA :	94.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.91
Solubility :	0.00509 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.89
Solubility :	0.000535 mg/ml ; 0.00000129 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.83
Solubility :	0.000608 mg/ml ; 0.00000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.89

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P280-P284-P301+P310-P302+P350	UN#:	2811
Hazard Statements:	H300-H310-H330	Packing Group:	Ⅱ
GHS Pictogram:

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