(S)-2-(3-Methylbutanamido)pentanedioic acid

Introduction

CAS No. :	80154-63-8	MDL No. :	MFCD12795615
Formula :	C10H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCVIJONZMYVLAW-ZETCQYMHSA-N
M.W :	231.25	Pubchem ID :	133383
Synonyms :		Chemical Name :	(S)-2-(3-Methylbutanamido)pentanedioic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	56.73
TPSA :	103.7 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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	-0.56
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.39
Solubility :	93.6 mg/ml ; 0.405 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	16.5 mg/ml ; 0.0712 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	43.9 mg/ml ; 0.19 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-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