1-(5-Bromo-2-methoxy-phenyl)adamantane

Introduction

CAS No. :	104224-63-7	MDL No. :	MFCD03855308
Formula :	C17H21BrO	Boiling Point :	-
Linear Structure Formula :	C10H15C6H3(OCH3)Br	InChI Key :	QQAMHHZQONQBFZ-UHFFFAOYSA-N
M.W :	321.25	Pubchem ID :	3285024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.4
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	5.99
Log Po/w (WLOGP) :	4.93
Log Po/w (MLOGP) :	4.85
Log Po/w (SILICOS-IT) :	4.85
Consensus Log Po/w :	4.83

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.71
Solubility :	0.000631 mg/ml ; 0.00000196 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.96
Solubility :	0.000352 mg/ml ; 0.00000109 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.42
Solubility :	0.00122 mg/ml ; 0.00000379 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.46

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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