1-Iodo-4-(trans-4-pentylcyclohexyl)benzene

Introduction

CAS No. :	116963-80-5	MDL No. :	MFCD06658190
Formula :	C17H25I	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZVJXAYCOQJDVMP-UHFFFAOYSA-N
M.W :	356.28	Pubchem ID :	45356834
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.08
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.11
Log Po/w (XLOGP3) :	7.53
Log Po/w (WLOGP) :	6.15
Log Po/w (MLOGP) :	5.76
Log Po/w (SILICOS-IT) :	6.11
Consensus Log Po/w :	5.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.71
Solubility :	0.0000695 mg/ml ; 0.000000195 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.37
Solubility :	0.0000154 mg/ml ; 0.0000000431 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.51
Solubility :	0.000109 mg/ml ; 0.000000305 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.27

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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