(S)-2-(((Benzyloxy)carbonyl)amino)-3-(1H-indol-3-yl)propanoic acid

Introduction

CAS No. :	7432-21-5	MDL No. :	MFCD00065700
Formula :	C19H18N2O4	Boiling Point :	-
Linear Structure Formula :	C6H5CH2OCONHCH(CH2C8H5NH)COOH	InChI Key :	AHYFYYVVAXRMKB-KRWDZBQOSA-N
M.W :	338.36	Pubchem ID :	101176
Synonyms :		Chemical Name :	(S)-2-(((Benzyloxy)carbonyl)amino)-3-(1H-indol-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.16
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	93.23
TPSA :	91.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.166 mg/ml ; 0.000491 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0458 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000614 mg/ml ; 0.00000182 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

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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