(S)-2-(1,3-Dioxoisoindolin-2-yl)-3-(1H-indol-3-yl)propanoic acid

Introduction

CAS No. :	48208-26-0	MDL No. :	MFCD08705332
Formula :	C19H14N2O4	Boiling Point :	-
Linear Structure Formula :	C6H4(CO)2NCHCH2C8H5NHCOOH	InChI Key :	HPTXLHAHLXOAKV-INIZCTEOSA-N
M.W :	334.33	Pubchem ID :	702558
Synonyms :	N-Phthalyl-L-tryptophan	Chemical Name :	(S)-2-(1,3-Dioxoisoindolin-2-yl)-3-(1H-indol-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.45
TPSA :	90.47 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0612 mg/ml ; 0.000183 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0232 mg/ml ; 0.0000693 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.26
Solubility :	0.00182 mg/ml ; 0.00000546 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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