1-(tert-Butyl)-4-iodobenzene

Introduction

CAS No. :	35779-04-5	MDL No. :	MFCD00052339
Formula :	C10H13I	Boiling Point :	No data available
Linear Structure Formula :	(H3C)3CC6H4I	InChI Key :	WQVIVQDHNKQWTM-UHFFFAOYSA-N
M.W :	260.11	Pubchem ID :	142029
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.43
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	5.46
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	4.4
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	4.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.23
Solubility :	0.00153 mg/ml ; 0.00000589 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.22
Solubility :	0.00158 mg/ml ; 0.00000607 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00716 mg/ml ; 0.0000275 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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