(S)-2,2'-Dimethoxy-1,1'-binaphthalene

Introduction

CAS No. :	75640-87-8	MDL No. :	MFCD00091146
Formula :	C22H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJAADAKPADTRCH-UHFFFAOYSA-N
M.W :	314.38	Pubchem ID :	235616
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	99.87
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	5.99
Log Po/w (WLOGP) :	5.68
Log Po/w (MLOGP) :	4.46
Log Po/w (SILICOS-IT) :	5.65
Consensus Log Po/w :	5.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.98
Solubility :	0.000328 mg/ml ; 0.00000104 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.15
Solubility :	0.00022 mg/ml ; 0.0000007 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.5
Solubility :	0.000000987 mg/ml ; 0.0000000031 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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