Methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate

Introduction

CAS No. :	94994-15-7	MDL No. :	MFCD14706160
Formula :	C11H18O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNDFZCWNUACFHZ-UHFFFAOYSA-N
M.W :	198.26	Pubchem ID :	46864123
Synonyms :		Chemical Name :	Methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.69
TPSA :	46.53 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	5.99 mg/ml ; 0.0302 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	5.01 mg/ml ; 0.0253 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.05 mg/ml ; 0.0103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.28

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

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