1-Iodo-2,4-dimethyl-3-nitrobenzene

Introduction

CAS No. :	56404-21-8	MDL No. :	MFCD02709656
Formula :	C8H8INO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIACWLGCCVBYNE-UHFFFAOYSA-N
M.W :	277.06	Pubchem ID :	2324887
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.91
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.83
Solubility :	0.0406 mg/ml ; 0.000147 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.048 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0876 mg/ml ; 0.000316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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