(S)-2-(2-(1H-Indol-3-yl)acetamido)-3-phenylpropanoic acid

Introduction

CAS No. :	57105-50-7	MDL No. :	MFCD00075336
Formula :	C19H18N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUGQHORRADGONS-KRWDZBQOSA-N
M.W :	322.36	Pubchem ID :	644227
Synonyms :		Chemical Name :	(S)-2-(2-(1H-Indol-3-yl)acetamido)-3-phenylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.16
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.75
TPSA :	82.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.257 mg/ml ; 0.000796 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.143 mg/ml ; 0.000444 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.01
Solubility :	0.000315 mg/ml ; 0.000000977 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

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

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