Iodobenzene

Introduction

CAS No. :	591-50-4	MDL No. :	MFCD00001029
Formula :	C6H5I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNHMUERNLJLMHN-UHFFFAOYSA-N
M.W :	204.01	Pubchem ID :	11575
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.16
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	3.21
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0333 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.243 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.0907 mg/ml ; 0.000445 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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

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