Ethyl 4,6-dichloro-5-nitronicotinate

Introduction

CAS No. :	154012-15-4	MDL No. :	MFCD09842620
Formula :	C8H6Cl2N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VMNMZVKEDHEOEJ-UHFFFAOYSA-N
M.W :	265.05	Pubchem ID :	21781755
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	59.17
TPSA :	85.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.228 mg/ml ; 0.00086 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0318 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.201 mg/ml ; 0.000757 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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