H-Asp(OMe)-OH.HCl

Introduction

CAS No. :	16856-13-6	MDL No. :	MFCD00038972
Formula :	C5H10ClNO4	Boiling Point :	-
Linear Structure Formula :	CO2HCHCH2CO2CH3NH2·HCl	InChI Key :	QRBMPUYOGOCYDJ-DFWYDOINSA-N
M.W :	183.59	Pubchem ID :	12832742
Synonyms :	L-Aspartic acid β-methyl ester hydrochloride	Chemical Name :	H-Asp(OMe)-OH.HCl

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.88
TPSA :	89.62 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) :	-8.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.63
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	-2.8
Log Po/w (SILICOS-IT) :	-1.04
Consensus Log Po/w :	-1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.31
Solubility :	377.0 mg/ml ; 2.05 mol/l
Class :	Highly soluble
Log S (Ali) :	0.26
Solubility :	333.0 mg/ml ; 1.81 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.6
Solubility :	724.0 mg/ml ; 3.94 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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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