1-Iodo-3-methylbenzene

Introduction

CAS No. :	625-95-6	MDL No. :	MFCD00001050
Formula :	C7H7I	Boiling Point :	-
Linear Structure Formula :	I(C6H4CH3)	InChI Key :	VLCPISYURGTGLP-UHFFFAOYSA-N
M.W :	218.04	Pubchem ID :	12268
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.13
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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0247 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.146 mg/ml ; 0.000672 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0396 mg/ml ; 0.000182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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