4,4''-Diiodo-5'-(4-iodophenyl)-1,1':3',1''-terphenyl

Introduction

CAS No. :	151417-38-8	MDL No. :	MFCD07369795
Formula :	C24H15I3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KGLWDSJGGFTHHD-UHFFFAOYSA-N
M.W :	684.09	Pubchem ID :	10842293
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	140.9
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) :	-4.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.67
Log Po/w (XLOGP3) :	8.75
Log Po/w (WLOGP) :	8.5
Log Po/w (MLOGP) :	8.28
Log Po/w (SILICOS-IT) :	9.52
Consensus Log Po/w :	7.94

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-10.05
Solubility :	0.0000000605 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (Ali) :	-8.63
Solubility :	0.0000016 mg/ml ; 0.0000000023 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.38
Solubility :	0.0000000003 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.78

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P337+P313-P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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