(S)-3,3'-Dibromo-1,1'-bi-2-naphthol

Introduction

CAS No. :	119707-74-3	MDL No. :	MFCD03093629
Formula :	C20H12Br2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BRTBEAXHUYEXSY-UHFFFAOYSA-N
M.W :	444.11	Pubchem ID :	10765693
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
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 :	106.34
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	6.72
Log Po/w (WLOGP) :	6.6
Log Po/w (MLOGP) :	5.21
Log Po/w (SILICOS-IT) :	5.92
Consensus Log Po/w :	5.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.38
Solubility :	0.0000186 mg/ml ; 0.0000000419 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.37
Solubility :	0.0000188 mg/ml ; 0.0000000422 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.7
Solubility :	0.000000884 mg/ml ; 0.000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.53

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3077
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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