4-Iodo-3-nitrobenzamide

Introduction

CAS No. :	160003-66-7	MDL No. :	MFCD11110639
Formula :	C7H5IN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDOJTZQKHMAPBK-UHFFFAOYSA-N
M.W :	292.03	Pubchem ID :	9796068
Synonyms :	BSI-201;IND-71677;SAR-240550;INO-2BA;NIBA;ND-71677;NSC-746045	Chemical Name :	4-Iodo-3-nitrobenzamide

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.08
TPSA :	88.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.629 mg/ml ; 0.00216 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.523 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.43 mg/ml ; 0.0049 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine