Bicyclo[3.2.0]hept-2-en-6-one

Introduction

CAS No. :	13173-09-6	MDL No. :	MFCD00066201
Formula :	C7H8O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LNLLHUHPGPKRBM-UHFFFAOYSA-N
M.W :	108.14	Pubchem ID :	297183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.26
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	12.8 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (Ali) :	-0.59
Solubility :	27.5 mg/ml ; 0.254 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	21.0 mg/ml ; 0.194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.59

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P240-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P312-P363-P370+P378-P403+P233-P501	UN#:	1224
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
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