1-Iodo-2-methyl-3-nitrobenzene

Introduction

CAS No. :	41252-98-6	MDL No. :	MFCD08272202
Formula :	C7H6INO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZVAKFJFOGUFJON-UHFFFAOYSA-N
M.W :	263.03	Pubchem ID :	11536258
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.95
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0443 mg/ml ; 0.000168 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0467 mg/ml ; 0.000177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.201 mg/ml ; 0.000764 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
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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