(S)-Methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate hydrochloride

Introduction

CAS No. :	1421-65-4	MDL No. :	MFCD00038958
Formula :	C10H14ClNO4	Boiling Point :	-
Linear Structure Formula :	NH2CH2C7H6O2COOCH3·HCl	InChI Key :	WFGNJLMSYIJWII-FJXQXJEOSA-N
M.W :	247.68	Pubchem ID :	10131132
Synonyms :	L-3,4-Dihydroxyphenylalanine methyl ester hydrochloride	Chemical Name :	(S)-Methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	60.83
TPSA :	92.78 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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	4.3 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	1.91 mg/ml ; 0.00773 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	9.31 mg/ml ; 0.0376 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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