(S)-3,3'-Dibromo-2,2'-dimethoxy-1,1'-binaphthalene

Introduction

CAS No. :	75714-60-2	MDL No. :	MFCD04038415
Formula :	C22H16Br2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFTUKDIMHCCQIT-UHFFFAOYSA-N
M.W :	472.17	Pubchem ID :	394170
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
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 :	115.27
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.94
Log Po/w (XLOGP3) :	7.37
Log Po/w (WLOGP) :	7.2
Log Po/w (MLOGP) :	5.63
Log Po/w (SILICOS-IT) :	6.98
Consensus Log Po/w :	6.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.78
Solubility :	0.0000078 mg/ml ; 0.0000000165 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.59
Solubility :	0.0000122 mg/ml ; 0.0000000259 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.08
Solubility :	0.0000000395 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.81

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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