Ethyl-2-chloro-3-cyano-6-methylisonicotinate

Introduction

CAS No. :	40108-12-1	MDL No. :	MFCD00023416
Formula :	C10H9ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XUXBHWPRQGVLRY-UHFFFAOYSA-N
M.W :	224.64	Pubchem ID :	142408
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.01
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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.464 mg/ml ; 0.00206 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.176 mg/ml ; 0.000786 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.056 mg/ml ; 0.000249 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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