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

Introduction

CAS No. :	25197-99-3	MDL No. :	MFCD06796707
Formula :	C11H11BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZDNJQUJBMDHJW-VIFPVBQESA-N
M.W :	283.12	Pubchem ID :	644329
Synonyms :		Chemical Name :	(S)-2-Amino-3-(5-bromo-1H-indol-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	65.06
TPSA :	79.11 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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	-0.12
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	-0.98
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	5.18 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	23.1 mg/ml ; 0.0817 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0711 mg/ml ; 0.000251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

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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