6,6-Dimethyl-3-azabicyclo[3.1.0]hexane

Introduction

CAS No. :	943516-54-9	MDL No. :	MFCD13176114
Formula :	C7H13N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BGOMFPZIMJCRDV-UHFFFAOYSA-N
M.W :	111.18	Pubchem ID :	54594901
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.99
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	7.16 mg/ml ; 0.0644 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	14.2 mg/ml ; 0.128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	3.11 mg/ml ; 0.028 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
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