1,7,7-Trimethylbicyclo[2.2.1]heptane-2,3-dione

Introduction

CAS No. :	10373-78-1	MDL No. :	MFCD00064160
Formula :	C10H14O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VNQXSTWCDUXYEZ-UHFFFAOYSA-N
M.W :	166.22	Pubchem ID :	25208
Synonyms :		Chemical Name :	1,7,7-Trimethylbicyclo[2.2.1]heptane-2,3-dione

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.84
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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.47 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	2.37 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.529 mg/ml ; 0.00318 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.37

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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