3-(Adamantan-1-yl)-6-bromonaphthalen-2-ol

Introduction

CAS No. :	128272-29-7	MDL No. :	MFCD13182367
Formula :	C20H21BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BLOOFHRWAOQRNT-UHFFFAOYSA-N
M.W :	357.28	Pubchem ID :	14549072
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.44
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.6
Log Po/w (XLOGP3) :	6.91
Log Po/w (WLOGP) :	5.78
Log Po/w (MLOGP) :	5.3
Log Po/w (SILICOS-IT) :	5.36
Consensus Log Po/w :	5.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.68
Solubility :	0.0000748 mg/ml ; 0.000000209 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.15
Solubility :	0.0000255 mg/ml ; 0.0000000714 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.37
Solubility :	0.000152 mg/ml ; 0.000000426 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.33

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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