1-(trans-4-Butylcyclohexyl)-4-iodobenzene

Introduction

CAS No. :	114834-79-6	MDL No. :	MFCD06658189
Formula :	C16H23I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WSVCQFMWNNGAEB-UHFFFAOYSA-N
M.W :	342.26	Pubchem ID :	45358510
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.27
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) :	-3.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.9
Log Po/w (XLOGP3) :	6.98
Log Po/w (WLOGP) :	5.76
Log Po/w (MLOGP) :	5.53
Log Po/w (SILICOS-IT) :	5.74
Consensus Log Po/w :	5.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.36
Solubility :	0.000151 mg/ml ; 0.00000044 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.79
Solubility :	0.000055 mg/ml ; 0.000000161 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.12
Solubility :	0.00026 mg/ml ; 0.000000759 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

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

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