2-Amino-3-(7H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

Introduction

CAS No. :	7303-50-6	MDL No. :	MFCD00037930
Formula :	C10H11N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNLOIIPRZGMRAB-UHFFFAOYSA-N
M.W :	205.21	Pubchem ID :	5354789
Synonyms :		Chemical Name :	2-Amino-3-(7H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	55.15
TPSA :	92.0 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) :	-9.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	-2.25
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	-2.11
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	-0.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.06
Solubility :	235.0 mg/ml ; 1.15 mol/l
Class :	Highly soluble
Log S (Ali) :	0.85
Solubility :	1460.0 mg/ml ; 7.11 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.846 mg/ml ; 0.00412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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