2,3,5,6-Tetrachloropyridine

Introduction

CAS No. :	2402-79-1	MDL No. :	MFCD00092428
Formula :	C5HCl4N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FATBKZJZAHWCSL-UHFFFAOYSA-N
M.W :	216.88	Pubchem ID :	16990
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.28
TPSA :	12.89 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) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0413 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.117 mg/ml ; 0.000541 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00692 mg/ml ; 0.0000319 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:	N/A
Hazard Statements:	H315-H319-H302	Packing Group:	N/A
GHS Pictogram:

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