5-Hydroxy-2-nitrobenzaldehyde

Introduction

CAS No. :	42454-06-8	MDL No. :	MFCD00007332
Formula :	C7H5NO4	Boiling Point :	No data available
Linear Structure Formula :	HOC6H3NO2OCH	InChI Key :	XLYPHUGUKGMURE-UHFFFAOYSA-N
M.W :	167.12	Pubchem ID :	39211
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.67
TPSA :	83.12 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.47
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	-0.64
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	8.08 mg/ml ; 0.0483 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	3.93 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.15
Solubility :	12.0 mg/ml ; 0.0716 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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

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