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

Introduction

CAS No. :	828-52-4	MDL No. :	MFCD09835291
Formula :	C10H16O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CPVMAYNPSFMOGK-UHFFFAOYSA-N
M.W :	184.23	Pubchem ID :	301131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.37
TPSA :	57.53 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	9.42 mg/ml ; 0.0511 mol/l
Class :	Very soluble
Log S (Ali) :	-1.49
Solubility :	6.02 mg/ml ; 0.0327 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	9.69 mg/ml ; 0.0526 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

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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