Methyl 3-amino-3-(2,3-dimethoxyphenyl)propanoate hydrochloride

Introduction

CAS No. :	1369494-59-6	MDL No. :	MFCD11200700
Formula :	C12H18ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLRAOPJSHJVNOR-UHFFFAOYSA-N
M.W :	275.73	Pubchem ID :	44630882
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.77
TPSA :	70.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.48 mg/ml ; 0.00538 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.935 mg/ml ; 0.00339 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.407 mg/ml ; 0.00148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

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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