2-Chloro-5-methoxy-3-nitropyridine

Introduction

CAS No. :	1003711-55-4	MDL No. :	MFCD09835251
Formula :	C6H5ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUHIVEPPZZIGNI-UHFFFAOYSA-N
M.W :	188.57	Pubchem ID :	20184136
Synonyms :

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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	-0.13
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.03 mg/ml ; 0.00548 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.423 mg/ml ; 0.00225 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 :	2.34

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

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