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[ CAS No. 168960-19-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 168960-19-8
Chemical Structure| 168960-19-8
Structure of 168960-19-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 168960-19-8 ]

CAS No. :168960-19-8 MDL No. :MFCD01632106
Formula : C6H12ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :DFJSXBUVSKWALM-IBTYICNHSA-N
M.W : 149.62 Pubchem ID :53471860
Synonyms :

Calculated chemistry of [ 168960-19-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.2
TPSA : 46.25 ?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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.28
Log Po/w (WLOGP) : 0.68
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : -0.02
Consensus Log Po/w : 0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.88
Solubility : 19.8 mg/ml ; 0.132 mol/l
Class : Very soluble
Log S (Ali) : -0.81
Solubility : 23.0 mg/ml ; 0.154 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.25
Solubility : 265.0 mg/ml ; 1.77 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.23

Safety of [ 168960-19-8 ]

Signal Word:Warning Class:
Precautionary Statements:P273-P280 UN#:
Hazard Statements:H317-H412 Packing Group:
GHS Pictogram:
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