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

Introduction

CAS No. :	86688-07-5	MDL No. :	N/A
Formula :	C20H12I2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KZSPPDFSBAVQBI-UHFFFAOYSA-N
M.W :	506.12	Pubchem ID :	11134951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.32
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	7.35
Log Po/w (WLOGP) :	6.87
Log Po/w (MLOGP) :	6.88
Log Po/w (SILICOS-IT) :	7.49
Consensus Log Po/w :	6.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-8.22
Solubility :	0.00000308 mg/ml ; 0.0000000061 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.18
Solubility :	0.0000336 mg/ml ; 0.0000000663 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.98
Solubility :	0.0000000531 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.56

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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