Dimethyl 3-aminopentanedioate acetate

Introduction

CAS No. :	1345983-89-2	MDL No. :	MFCD27952975
Formula :	C9H17NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QJGRKOMLBCJWAY-UHFFFAOYSA-N
M.W :	235.23	Pubchem ID :	72942546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.54
TPSA :	115.92 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) :	-10.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	-3.49
Log Po/w (WLOGP) :	-0.47
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	-0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.3
Solubility :	4650.0 mg/ml ; 19.8 mol/l
Class :	Highly soluble
Log S (Ali) :	1.64
Solubility :	10200.0 mg/ml ; 43.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	69.6 mg/ml ; 0.296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine