162358-07-8|1-(2-Iodoethyl)-4-octylbenzene

Introduction

CAS No. :	162358-07-8	MDL No. :	MFCD09753530
Formula :	C16H25I	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YURZVKRFVMTWMC-UHFFFAOYSA-N
M.W :	344.27	Pubchem ID :	10545362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.79
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.0
Log Po/w (XLOGP3) :	7.85
Log Po/w (WLOGP) :	5.57
Log Po/w (MLOGP) :	5.66
Log Po/w (SILICOS-IT) :	6.58
Consensus Log Po/w :	5.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.59
Solubility :	0.0000891 mg/ml ; 0.000000259 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.7
Solubility :	0.00000691 mg/ml ; 0.0000000201 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.34
Solubility :	0.0000157 mg/ml ; 0.0000000456 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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