H-DL-Asp(OMe)-OMe.HCl

Introduction

CAS No. :	14358-33-9	MDL No. :	MFCD00054368
Formula :	C6H12ClNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PNLXWGDXZOYUKB-UHFFFAOYSA-N
M.W :	197.62	Pubchem ID :	3084560
Synonyms :		Chemical Name :	H-DL-Asp(OMe)-OMe.HCl

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.2
TPSA :	78.62 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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	-0.53
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	43.9 mg/ml ; 0.222 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	16.9 mg/ml ; 0.0856 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.12
Solubility :	151.0 mg/ml ; 0.764 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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