3-(Carboxymethyl)-5-fluoro-1-(naphthalen-1-ylmethyl)-1H-indole-2-carboxylic acid

Introduction

CAS No. :	942191-15-3	MDL No. :	MFCD18909327
Formula :	C22H16FNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AASYYGYJPZBFKC-UHFFFAOYSA-N
M.W :	377.37	Pubchem ID :	23582810
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.09
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.66
TPSA :	79.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.04
Solubility :	0.00343 mg/ml ; 0.00000908 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.65
Solubility :	0.00084 mg/ml ; 0.00000223 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.43
Solubility :	0.000141 mg/ml ; 0.000000373 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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