6-Chloro-2-methoxy-3-nitropyridine

Introduction

CAS No. :	40851-91-0	MDL No. :	MFCD09033798
Formula :	C6H5ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVVBXVJFGCFEFK-UHFFFAOYSA-N
M.W :	188.57	Pubchem ID :	10797703
Synonyms :		Chemical Name :	6-Chloro-2-methoxy-3-nitropyridine

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.56
TPSA :	67.94 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	-0.13
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.631 mg/ml ; 0.00334 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.188 mg/ml ; 0.000997 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.33 mg/ml ; 0.00705 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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