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[ CAS No. 182287-50-9 ] {[proInfo.proName]}

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Chemical Structure| 182287-50-9
Chemical Structure| 182287-50-9
Structure of 182287-50-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 182287-50-9 ]

CAS No. :182287-50-9 MDL No. :MFCD00053441
Formula : C8H16ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :QITCNNJBOQBHQP-UHFFFAOYSA-N
M.W : 209.67 Pubchem ID :118989088
Synonyms :

Calculated chemistry of [ 182287-50-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.99
TPSA : 72.55 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) : -8.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -1.61
Log Po/w (WLOGP) : 1.02
Log Po/w (MLOGP) : -2.06
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : -0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.07
Solubility : 248.0 mg/ml ; 1.18 mol/l
Class : Highly soluble
Log S (Ali) : 0.6
Solubility : 827.0 mg/ml ; 3.94 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.24
Solubility : 120.0 mg/ml ; 0.573 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 182287-50-9 ]

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