6-Chloro-3-nitropicolinamide

Introduction

CAS No. :	171178-21-5	MDL No. :	MFCD07780776
Formula :	C6H4ClN3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SZUHUTYSEVDKJJ-UHFFFAOYSA-N
M.W :	201.57	Pubchem ID :	10536087
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.16
TPSA :	101.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.12
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	-0.93
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.95 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-2.57
Solubility :	0.541 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	4.87 mg/ml ; 0.0242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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