2,6-Dichloro-3-methyl-4-nitropyridine

Introduction

CAS No. :	2089315-05-7	MDL No. :	MFCD30189291
Formula :	C6H4Cl2N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HSINFMDETPIEIM-UHFFFAOYSA-N
M.W :	207.01	Pubchem ID :	121232292
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.05
TPSA :	58.71 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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.104 mg/ml ; 0.000503 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0282 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.193 mg/ml ; 0.000931 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P272-P280-P302+P352-P305+P351+P338-P312-P362-P403+P233-P501	UN#:
Hazard Statements:	H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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