4-(Methoxycarbonyl)bicyclo[2.2.2]octane-1-carboxylic acid

Introduction

CAS No. :	18720-35-9	MDL No. :	MFCD08274673
Formula :	C11H16O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBZVAQVEHVGIEI-UHFFFAOYSA-N
M.W :	212.24	Pubchem ID :	11042062
Synonyms :		Chemical Name :	4-(Methoxycarbonyl)bicyclo[2.2.2]octane-1-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.3
TPSA :	63.6 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	5.89 mg/ml ; 0.0278 mol/l
Class :	Very soluble
Log S (Ali) :	-1.87
Solubility :	2.85 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	6.22 mg/ml ; 0.0293 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310+P330-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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