Dimethyl pyridine-3,5-dicarboxylate

Introduction

CAS No. :	4591-55-3	MDL No. :	MFCD00518827
Formula :	C9H9NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HDTNLHHNQYBOHJ-UHFFFAOYSA-N
M.W :	195.17	Pubchem ID :	78339
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.8
TPSA :	65.49 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	0.65
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	6.83 mg/ml ; 0.035 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	6.06 mg/ml ; 0.0311 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.28 mg/ml ; 0.00658 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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

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