(3aR,4S,7R,7aS)-rel-3a,4,7,7a-Tetrahydro-4,7-methanoisobenzofuran-1,3-dione

Introduction

CAS No. :	129-64-6	MDL No. :	MFCD00151106
Formula :	C9H8O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	164.16	Pubchem ID :	-
Synonyms :		Chemical Name :	(3aR,4S,7R,7aS)-rel-3a,4,7,7a-Tetrahydro-4,7-methanoisobenzofuran-1,3-dione

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.05
TPSA :	43.37 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	8.74 mg/ml ; 0.0533 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	11.7 mg/ml ; 0.0713 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	53.2 mg/ml ; 0.324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.71

Signal Word:	Danger	Class:
Precautionary Statements:	P261-P272-P280-P284-P302+P352-P304+P340-P305+P351+P338+P310-P333+P313-P342+P311-P501	UN#:
Hazard Statements:	H317-H318-H334	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