Dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate

Introduction

CAS No. :	1459-96-7	MDL No. :	MFCD01312167
Formula :	C12H18O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HDOVTVDGSLEUSK-UHFFFAOYSA-N
M.W :	226.27	Pubchem ID :	2802857
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.62
TPSA :	52.6 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	3.71 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	2.35 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.31 mg/ml ; 0.00581 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.35

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

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