(R)-2,2'-Bis(bromomethyl)-1,1'-binaphthalene

Introduction

CAS No. :	86631-56-3	MDL No. :	MFCD00185730
Formula :	C22H16Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUUUEDHFRJQSSY-UHFFFAOYSA-N
M.W :	440.17	Pubchem ID :	4185815
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.56
TPSA :	0.0 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) :	-3.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	7.16
Log Po/w (WLOGP) :	7.15
Log Po/w (MLOGP) :	6.55
Log Po/w (SILICOS-IT) :	7.66
Consensus Log Po/w :	6.4

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.5
Solubility :	0.000014 mg/ml ; 0.0000000317 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.98
Solubility :	0.000046 mg/ml ; 0.000000104 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.66
Solubility :	0.0000000095 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.8

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501	UN#:	3261
Hazard Statements:	H302+H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine