2-Methyl-5-pentanelactam

Introduction

CAS No. :	3768-43-2	MDL No. :	MFCD00177941
Formula :	C6H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PHGAOXNFCZKFTR-UHFFFAOYSA-N
M.W :	113.16	Pubchem ID :	107169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.76
TPSA :	29.1 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.26
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.88
Solubility :	15.1 mg/ml ; 0.133 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	21.9 mg/ml ; 0.194 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	5.58 mg/ml ; 0.0493 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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