Methyl 4-iodo-2-nitrobenzoate

Introduction

CAS No. :	791098-21-0	MDL No. :	MFCD13182438
Formula :	C8H6INO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BOKIFDFIGLFMFY-UHFFFAOYSA-N
M.W :	307.04	Pubchem ID :	58476577
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.26
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.73
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.148 mg/ml ; 0.000481 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.106 mg/ml ; 0.000345 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.498 mg/ml ; 0.00162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.41

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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