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[ CAS No. 218594-76-4 ] {[proInfo.proName]}

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Chemical Structure| 218594-76-4
Chemical Structure| 218594-76-4
Structure of 218594-76-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 218594-76-4 ]

CAS No. :218594-76-4 MDL No. :MFCD09608107
Formula : C6H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ROHMLTGBCWLCIW-RGMNGODLSA-N
M.W : 167.63 Pubchem ID :53338714
Synonyms :

Calculated chemistry of [ 218594-76-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.69
TPSA : 30.49 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) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.14
Log Po/w (WLOGP) : 0.04
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : 0.82
Consensus Log Po/w : 0.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.84
Solubility : 24.5 mg/ml ; 0.146 mol/l
Class : Very soluble
Log S (Ali) : -0.34
Solubility : 77.2 mg/ml ; 0.461 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.05
Solubility : 15.0 mg/ml ; 0.0897 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 218594-76-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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