3,4-Dihydroxy-5-nitrobenzaldehdye

Introduction

CAS No. :	116313-85-0	MDL No. :	MFCD00871897
Formula :	C7H5NO5	Boiling Point :	-
Linear Structure Formula :	C6H2CHONO2OHOH	InChI Key :	BBFJODMCHICIAA-UHFFFAOYSA-N
M.W :	183.12	Pubchem ID :	5748957
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.7
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.02
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-1.09
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.61 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (Ali) :	-2.81
Solubility :	0.283 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	48.5 mg/ml ; 0.265 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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