Dimethyl 3-aminopentanedioate hydrochloride

Introduction

CAS No. :	77313-10-1	MDL No. :	MFCD14705045
Formula :	C7H14ClNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QVEQNKJSDDMXOO-UHFFFAOYSA-N
M.W :	211.64	Pubchem ID :	12900041
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.01
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) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.63
Solubility :	49.6 mg/ml ; 0.234 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	21.4 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	62.6 mg/ml ; 0.296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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