Ethyl 6-cyanopicolinate

Introduction

CAS No. :	97483-79-9	MDL No. :	MFCD09261080
Formula :	C9H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FYOOHRDXEPERKP-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	13415158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.04
TPSA :	62.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.78 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.39
Solubility :	0.72 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.454 mg/ml ; 0.00258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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

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