3,5,6-Trichloropyridin-2(1H)-one

Introduction

CAS No. :	6515-38-4	MDL No. :	MFCD00130269
Formula :	C5H2Cl3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCYYAQFQZQEUEN-UHFFFAOYSA-N
M.W :	198.43	Pubchem ID :	23017
Synonyms :	TCPy	Chemical Name :	3,5,6-Trichloropyridin-2(1H)-one

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 :	1.0
Molar Refractivity :	42.09
TPSA :	32.86 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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0577 mg/ml ; 0.000291 mol/l
Class :	Soluble
Log S (Ali) :	-3.57
Solubility :	0.0531 mg/ml ; 0.000268 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0326 mg/ml ; 0.000164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P391-P501	UN#:	3077
Hazard Statements:	H302-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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