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

Introduction

CAS No. :	4350-09-8	MDL No. :	MFCD00064341
Formula :	C11H12N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDCYZAJDBXYCGN-VIFPVBQESA-N
M.W :	220.22	Pubchem ID :	439280
Synonyms :	5-Hydroxy-L-tryptophan;L-5-HTP;Oxitriptan, 5 Hydroxytryptophan, 5-hydroxy-L-tryptophan, 5-HTP, Oxytryptophan;L-oxitriptan;Oxitriptan;L-5-Hydroxytryptophan	Chemical Name :	(S)-2-Amino-3-(5-hydroxy-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 :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	59.38
TPSA :	99.34 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) :	0.65
Log Po/w (XLOGP3) :	-1.17
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	-2.22
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.69
Solubility :	45.3 mg/ml ; 0.206 mol/l
Class :	Very soluble
Log S (Ali) :	-0.42
Solubility :	83.1 mg/ml ; 0.377 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.44 mg/ml ; 0.00655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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