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[ CAS No. 1217831-52-1 ] {[proInfo.proName]}

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Chemical Structure| 1217831-52-1
Chemical Structure| 1217831-52-1
Structure of 1217831-52-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1217831-52-1 ]

CAS No. :1217831-52-1 MDL No. :MFCD09029383
Formula : C13H19ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LDHODTYPYWKFPS-RFVHGSKJSA-N
M.W : 270.76 Pubchem ID :45072565
Synonyms :

Calculated chemistry of [ 1217831-52-1 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 80.3
TPSA : 41.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 1.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.351 mg/ml ; 0.0013 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.531 mg/ml ; 0.00196 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.191 mg/ml ; 0.000705 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.78

Safety of [ 1217831-52-1 ]

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:
Same Skeleton Products
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