2-Methoxy-5-nitronicotinic acid

Introduction

CAS No. :	1020635-54-4	MDL No. :	MFCD11052413
Formula :	C7H6N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKKHQPBRBNOKAQ-UHFFFAOYSA-N
M.W :	198.13	Pubchem ID :	20715090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.51
TPSA :	105.24 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	-1.93
Log Po/w (SILICOS-IT) :	-1.37
Consensus Log Po/w :	-0.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	6.14 mg/ml ; 0.031 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	1.02 mg/ml ; 0.00512 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.91
Solubility :	24.3 mg/ml ; 0.122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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