Bicyclo[2.2.2]octane-1-carboxylic acid

Introduction

CAS No. :	699-55-8	MDL No. :	MFCD00218755
Formula :	C9H14O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PUNFICOCZAPAJV-UHFFFAOYSA-N
M.W :	154.21	Pubchem ID :	136534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.66
TPSA :	37.3 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.4 mg/ml ; 0.00911 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.496 mg/ml ; 0.00321 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	9.42 mg/ml ; 0.0611 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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

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