(S)-[1,1'-Binaphthalene]-2,2'-diol

Introduction

CAS No. :	18531-99-2	MDL No. :	MFCD00004068
Formula :	C20H14O2	Boiling Point :	-
Linear Structure Formula :	(C10H6)2(OH)2	InChI Key :	PPTXVXKCQZKFBN-UHFFFAOYSA-N
M.W :	286.32	Pubchem ID :	11762
Synonyms :	(S)-1,1'-Bi-2,2'-naphthol;S-(-)-2,2'-Dihydroxy-1,1'-binaphthyl;(S)-(-)-1,1'-Bi-2-naphthol	Chemical Name :	(S)-[1,1'-Binaphthalene]-2,2'-diol

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.94
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	5.34
Log Po/w (WLOGP) :	5.07
Log Po/w (MLOGP) :	4.02
Log Po/w (SILICOS-IT) :	4.6
Consensus Log Po/w :	4.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.59
Solubility :	0.000743 mg/ml ; 0.00000259 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.94
Solubility :	0.000327 mg/ml ; 0.00000114 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.11
Solubility :	0.0000222 mg/ml ; 0.0000000776 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310+P330-P302+P352-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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