2,2-Dihydroxy-1-(4-nitrophenyl)ethanone

Introduction

CAS No. :	4996-22-9	MDL No. :	MFCD05900491
Formula :	C8H7NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUGSDYIJZMWGNA-UHFFFAOYSA-N
M.W :	197.14	Pubchem ID :	280202
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.78
TPSA :	103.35 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	-1.35
Consensus Log Po/w :	-0.17

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	8.16 mg/ml ; 0.0414 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.74 mg/ml ; 0.00884 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.63
Solubility :	46.2 mg/ml ; 0.234 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	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