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

Introduction

CAS No. :	54-12-6	MDL No. :	MFCD00064339
Formula :	C11H12N2O2	Boiling Point :	-
Linear Structure Formula :	C8H5NHCH2CHNH2CO2H	InChI Key :	QIVBCDIJIAJPQS-UHFFFAOYSA-N
M.W :	204.23	Pubchem ID :	1148
Synonyms :	(±)-Tryptophan;NSC 13118;(R,S)-Tryptophan	Chemical Name :	2-Amino-3-(1H-indol-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	15
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 :	57.36
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) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-1.06
Log Po/w (WLOGP) :	1.12
Log Po/w (MLOGP) :	-1.66
Log Po/w (SILICOS-IT) :	1.53
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) :	-0.68
Solubility :	42.2 mg/ml ; 0.207 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	158.0 mg/ml ; 0.772 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.357 mg/ml ; 0.00175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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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