Dodecahydro-[5,5'-biisobenzofuran]-1,1',3,3'-tetraone

Introduction

CAS No. :	122640-83-9	MDL No. :	MFCD23134595
Formula :	C16H18O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SNHKMHUMILUWSJ-UHFFFAOYSA-N
M.W :	306.31	Pubchem ID :	11077626
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.54
TPSA :	86.74 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.676 mg/ml ; 0.00221 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.312 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	3.39 mg/ml ; 0.0111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.81

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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