(S)-2-Amino-3-(5-cyano-1H-indol-3-yl)propanoic acid

Introduction

CAS No. :	139393-02-5	MDL No. :	MFCD11975328
Formula :	C12H11N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWUVZHFIVNNDBO-JTQLQIEISA-N
M.W :	229.23	Pubchem ID :	40429759
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.07
TPSA :	102.9 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) :	-8.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	-1.09
Log Po/w (WLOGP) :	0.99
Log Po/w (MLOGP) :	-2.29
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	0.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	39.1 mg/ml ; 0.17 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	60.2 mg/ml ; 0.262 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.328 mg/ml ; 0.00143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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