Methyl 6-methoxy-3-nitropicolinate

Introduction

CAS No. :	1427195-24-1	MDL No. :	MFCD24368625
Formula :	C8H8N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZOBPIKCXDRAJO-UHFFFAOYSA-N
M.W :	212.16	Pubchem ID :	86767731
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.83
TPSA :	94.24 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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	-0.89
Consensus Log Po/w :	0.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.52 mg/ml ; 0.0119 mol/l
Class :	Very soluble
Log S (Ali) :	-2.74
Solubility :	0.382 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	5.12 mg/ml ; 0.0242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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

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