1-Butyl-4-iodobenzene

Introduction

CAS No. :	20651-67-6	MDL No. :	MFCD00051927
Formula :	C10H13I	Boiling Point :	No data available
Linear Structure Formula :	CH3CH2CH2CH2(C6H4I)	InChI Key :	XILRUONFYBUYIE-UHFFFAOYSA-N
M.W :	260.11	Pubchem ID :	2724607
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.55
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	4.54
Log Po/w (WLOGP) :	3.63
Log Po/w (MLOGP) :	4.4
Log Po/w (SILICOS-IT) :	4.27
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.00788 mg/ml ; 0.0000303 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.0142 mg/ml ; 0.0000547 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00291 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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