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

Introduction

CAS No. :	65355-14-8	MDL No. :	MFCD02093485
Formula :	C20H22O2	Boiling Point :	-
Linear Structure Formula :	(C10H7O)2H8	InChI Key :	UTXIFKBYNJRJPH-UHFFFAOYSA-N
M.W :	294.39	Pubchem ID :	3694111
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
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 :	90.79
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	5.59
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	5.29
Consensus Log Po/w :	4.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.00088 mg/ml ; 0.00000299 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.2
Solubility :	0.000185 mg/ml ; 0.000000629 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.97
Solubility :	0.000313 mg/ml ; 0.00000106 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

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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