97-07-4 1-Chloro-4-(methylsulfonyl)-2-nitrobenzene

Introduction

CAS No. :	97-07-4	MDL No. :	MFCD00039754
Formula :	C7H6ClNO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JAANTSGNTKWLFA-UHFFFAOYSA-N
M.W :	235.64	Pubchem ID :	66796
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.37
TPSA :	88.34 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.12 mg/ml ; 0.00474 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.385 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.455 mg/ml ; 0.00193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
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