Methyl 4-bromobicyclo[2.2.2]octane-1-carboxylate

Introduction

CAS No. :	23062-51-3	MDL No. :	MFCD22577785
Formula :	C10H15BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QPKJFWIGJBWLTB-UHFFFAOYSA-N
M.W :	247.13	Pubchem ID :	57467434
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.89
TPSA :	26.3 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.551 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.923 mg/ml ; 0.00373 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.242 mg/ml ; 0.000977 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.04

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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