4,4'-Diiodo-2,2'-dimethyl-1,1'-biphenyl

Introduction

CAS No. :	69571-02-4	MDL No. :	MFCD13185944
Formula :	C14H12I2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHFMNDMHTIOIMS-UHFFFAOYSA-N
M.W :	434.05	Pubchem ID :	13797298
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.24
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	5.58
Log Po/w (WLOGP) :	5.18
Log Po/w (MLOGP) :	5.93
Log Po/w (SILICOS-IT) :	6.4
Consensus Log Po/w :	5.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.54
Solubility :	0.000126 mg/ml ; 0.000000291 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.34
Solubility :	0.00198 mg/ml ; 0.00000455 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.48
Solubility :	0.0000144 mg/ml ; 0.0000000332 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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