Methyl 3-nitro-1-naphthoate

Introduction

CAS No. :	13772-63-9	MDL No. :	MFCD00085480
Formula :	C12H9NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QFUDSCNJHFVWIB-UHFFFAOYSA-N
M.W :	231.20	Pubchem ID :	260948
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.05
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.114 mg/ml ; 0.000494 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0219 mg/ml ; 0.0000948 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0671 mg/ml ; 0.00029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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