4-Nitrobenzene-1,2-diol

Introduction

CAS No. :	3316-09-4	MDL No. :	MFCD00007242
Formula :	C6H5NO4	Boiling Point :	-
Linear Structure Formula :	(OH)2C6H3(NO2)	InChI Key :	XJNPNXSISMKQEX-UHFFFAOYSA-N
M.W :	155.11	Pubchem ID :	3505109
Synonyms :		Chemical Name :	4-Nitrobenzene-1,2-diol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.31
TPSA :	86.28 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 :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-1.25
Consensus Log Po/w :	0.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.01 mg/ml ; 0.00653 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.127 mg/ml ; 0.000821 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.61
Solubility :	37.7 mg/ml ; 0.243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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

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