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[ CAS No. 6515-38-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6515-38-4
Chemical Structure| 6515-38-4
Structure of 6515-38-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6515-38-4 ]

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

Calculated chemistry of [ 6515-38-4 ]      Expand+

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 ?2

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

Safety of [ 6515-38-4 ]

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:
GHS Pictogram:
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