(S)-6,6'-Dibromo-2,2'-bis(methoxymethoxy)-1,1'-binaphthalene

Introduction

CAS No. :	211560-97-3	MDL No. :	MFCD03788936
Formula :	C24H20Br2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPLLZDVWXACTEG-UHFFFAOYSA-N
M.W :	532.22	Pubchem ID :	10839989
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.17
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	127.06
TPSA :	36.92 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.29
Log Po/w (XLOGP3) :	7.27
Log Po/w (WLOGP) :	7.15
Log Po/w (MLOGP) :	5.11
Log Po/w (SILICOS-IT) :	6.84
Consensus Log Po/w :	6.13

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.75
Solubility :	0.00000944 mg/ml ; 0.0000000177 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.87
Solubility :	0.00000717 mg/ml ; 0.0000000135 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.3
Solubility :	0.0000000267 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.17

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P280-P305+P351+P338-P310-P501	UN#:	1759
Hazard Statements:	H318-H413	Packing Group:	Ⅲ
GHS Pictogram:

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