Ethyl 2-chloro-5-nitroisonicotinate

Introduction

CAS No. :	907545-64-6	MDL No. :	MFCD22126101
Formula :	C8H7ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXTKSUGJWMHWKD-UHFFFAOYSA-N
M.W :	230.61	Pubchem ID :	66545108
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.16
TPSA :	85.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.775 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.125 mg/ml ; 0.000541 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.713 mg/ml ; 0.00309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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