2-(2-(1H-Indol-3-yl)acetamido)pentanedioic acid

Introduction

CAS No. :	192430-60-7	MDL No. :	MFCD07637312
Formula :	C15H16N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YRKLGWOHYXIKSF-UHFFFAOYSA-N
M.W :	304.30	Pubchem ID :	25200809
Synonyms :		Chemical Name :	2-(2-(1H-Indol-3-yl)acetamido)pentanedioic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	78.65
TPSA :	119.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	3.79 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (Ali) :	-2.72
Solubility :	0.574 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.159 mg/ml ; 0.000522 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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

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