4-Chloro-3-nitropyridine

Introduction

CAS No. :	13091-23-1	MDL No. :	MFCD02683025
Formula :	C5H3ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOTRPRKONYTVBV-UHFFFAOYSA-N
M.W :	158.54	Pubchem ID :	2735781
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.07
TPSA :	58.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.49 mg/ml ; 0.00941 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.14 mg/ml ; 0.00719 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.55 mg/ml ; 0.00979 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H318	Packing Group:	Ⅲ
GHS Pictogram:

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