(R)-2-Amino-3-(4-aminophenyl)propanoic acid

Introduction

CAS No. :	102281-45-8	MDL No. :	MFCD00069926
Formula :	C9H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMUHFUGDYMFHEI-MRVPVSSYSA-N
M.W :	180.20	Pubchem ID :	1268124
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.91
TPSA :	89.34 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) :	-8.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	-2.2
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	-1.7
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	-0.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.29
Solubility :	348.0 mg/ml ; 1.93 mol/l
Class :	Highly soluble
Log S (Ali) :	0.86
Solubility :	1290.0 mg/ml ; 7.17 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	5.63 mg/ml ; 0.0313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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