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

Introduction

CAS No. :	2746-19-2	MDL No. :	MFCD00630580
Formula :	C9H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNDQHSIWLOJIGP-RNGGSSJXSA-N
M.W :	164.16	Pubchem ID :	637794
Synonyms :

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:	N/A
Precautionary Statements:	P261-P272-P280-P285-P302+P352-P304+P341-P305+P351+P338-P310-P321-P333+P313-P363-P501	UN#:	N/A
Hazard Statements:	H317-H318-H334	Packing Group:	N/A
GHS Pictogram:

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