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

Introduction

CAS No. :	21495-41-0	MDL No. :	MFCD03005300
Formula :	C12H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXJSOEWOQDVGJW-UHFFFAOYSA-N
M.W :	218.25	Pubchem ID :	3015659
Synonyms :		Chemical Name :	2-Amino-3-(2-methyl-1H-indol-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	62.32
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) :	-8.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	-1.38
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	22.0 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	64.8 mg/ml ; 0.297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.156 mg/ml ; 0.000714 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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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