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

Introduction

CAS No. :	14166-28-0	MDL No. :	MFCD11046554
Formula :	C9H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQOPXMZSGSTGMF-RNGGSSJXSA-N
M.W :	166.17	Pubchem ID :	10535053
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.52
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.45 mg/ml ; 0.0208 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.63 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	18.3 mg/ml ; 0.11 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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