5-Methoxy-6-nitrobenzo[d][1,3]dioxole

Introduction

CAS No. :	10310-02-8	MDL No. :	MFCD01659655
Formula :	C8H7NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PSDYVDORVSBOQW-UHFFFAOYSA-N
M.W :	197.14	Pubchem ID :	25143
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.82
TPSA :	73.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.33
Log Po/w (MLOGP) :	0.66
Log Po/w (SILICOS-IT) :	-0.31
Consensus Log Po/w :	0.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.19 mg/ml ; 0.00606 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.4 mg/ml ; 0.00203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	4.28 mg/ml ; 0.0217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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