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[ CAS No. 278779-30-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 278779-30-9
Chemical Structure| 278779-30-9
Structure of 278779-30-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 278779-30-9 ]

CAS No. :278779-30-9 MDL No. :MFCD09971006
Formula : C28H22Cl3NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :BYTNEISLBIENSA-MDZDMXLPSA-N
M.W : 542.84 Pubchem ID :9893571
Synonyms :

Calculated chemistry of [ 278779-30-9 ]

Physicochemical Properties

Num. heavy atoms : 36
Num. arom. heavy atoms : 23
Fraction Csp3 : 0.14
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 144.86
TPSA : 72.56 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.36
Log Po/w (XLOGP3) : 8.34
Log Po/w (WLOGP) : 8.5
Log Po/w (MLOGP) : 5.57
Log Po/w (SILICOS-IT) : 8.49
Consensus Log Po/w : 7.05

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -8.4
Solubility : 0.00000214 mg/ml ; 0.0000000039 mol/l
Class : Poorly soluble
Log S (Ali) : -9.73
Solubility : 0.000000101 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.84
Solubility : 0.0000000078 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.22

Safety of [ 278779-30-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319-H413 Packing Group:N/A
GHS Pictogram:
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