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[ CAS No. 118553-99-4 ] {[proInfo.proName]}

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Chemical Structure| 118553-99-4
Chemical Structure| 118553-99-4
Structure of 118553-99-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118553-99-4 ]

CAS No. :118553-99-4 MDL No. :MFCD00235874
Formula : C13H17ClN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :TWPRGWUUQAAZHW-NSHDSACASA-N
M.W : 300.74 Pubchem ID :14131991
Synonyms :

Calculated chemistry of [ 118553-99-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 74.21
TPSA : 101.65 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) : -8.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : -0.81
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : -0.79
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.82
Solubility : 45.3 mg/ml ; 0.151 mol/l
Class : Very soluble
Log S (Ali) : -0.85
Solubility : 42.9 mg/ml ; 0.143 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.43
Solubility : 0.113 mg/ml ; 0.000375 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.83

Safety of [ 118553-99-4 ]

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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