(R)-3,3'-Dibromo-5,5',6,6',7,7',8,8'-octahydro-[1,1'-binaphthalene]-2,2'-diol

Introduction

CAS No. :	65355-08-0	MDL No. :	MFCD03093977
Formula :	C20H20Br2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WDRTXCNGVVLRSZ-UHFFFAOYSA-N
M.W :	452.18	Pubchem ID :	3251420
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	106.19
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.88
Log Po/w (XLOGP3) :	6.98
Log Po/w (WLOGP) :	6.05
Log Po/w (MLOGP) :	5.2
Log Po/w (SILICOS-IT) :	6.61
Consensus Log Po/w :	5.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.34
Solubility :	0.0000204 mg/ml ; 0.0000000452 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.64
Solubility :	0.0000103 mg/ml ; 0.0000000227 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.56
Solubility :	0.0000125 mg/ml ; 0.0000000276 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.21

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

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