Bicyclohexane-4,4-dione Monoethylene Ketal

Introduction

CAS No. :	56309-94-5	MDL No. :	MFCD00809704
Formula :	C14H22O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZNWLFTSPNBLXGL-UHFFFAOYSA-N
M.W :	238.32	Pubchem ID :	810913
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.48
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.37 mg/ml ; 0.00575 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	2.82 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.511 mg/ml ; 0.00214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P272-P273-P280-P302+P352+P333+P313+P363-P501	UN#:
Hazard Statements:	H317-H412	Packing Group:
GHS Pictogram:

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