Bicyclo[3.2.1]octane-2,4-dione

Introduction

CAS No. :	74896-14-3	MDL No. :	MFCD24504246
Formula :	C8H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VCYHIHMHWASQAB-UHFFFAOYSA-N
M.W :	138.16	Pubchem ID :	144686
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.74
TPSA :	34.14 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	12.7 mg/ml ; 0.0919 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	20.5 mg/ml ; 0.148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.39
Solubility :	5.69 mg/ml ; 0.0412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

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

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