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[ CAS No. 489446-77-7 ] {[proInfo.proName]}

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Chemical Structure| 489446-77-7
Chemical Structure| 489446-77-7
Structure of 489446-77-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 489446-77-7 ]

CAS No. :489446-77-7 MDL No. :MFCD11101170
Formula : C14H19ClN2O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VLLRSJJKBDFSMT-ZVWHLABXSA-N
M.W : 314.77 Pubchem ID :45072556
Synonyms :

Calculated chemistry of [ 489446-77-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 82.39
TPSA : 81.86 ?2

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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.731 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (Ali) : -2.96
Solubility : 0.344 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.19
Solubility : 2.03 mg/ml ; 0.00644 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.36

Safety of [ 489446-77-7 ]

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