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[ CAS No. 1228108-65-3 ] {[proInfo.proName]}

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Chemical Structure| 1228108-65-3
Chemical Structure| 1228108-65-3
Structure of 1228108-65-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1228108-65-3 ]

CAS No. :1228108-65-3 MDL No. :MFCD26142645
Formula : C42H40N2O8 Boiling Point : -
Linear Structure Formula :- InChI Key :RAYNZUHYMMLQQA-ZEQRLZLVSA-N
M.W : 700.78 Pubchem ID :46236925
Synonyms :
BI-97C1

Calculated chemistry of [ 1228108-65-3 ]

Physicochemical Properties

Num. heavy atoms : 52
Num. arom. heavy atoms : 32
Fraction Csp3 : 0.19
Num. rotatable bonds : 11
Num. H-bond acceptors : 8.0
Num. H-bond donors : 8.0
Molar Refractivity : 203.15
TPSA : 179.58 Ų

Pharmacokinetics

GI absorption : Low
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) : -4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.91
Log Po/w (XLOGP3) : 8.87
Log Po/w (WLOGP) : 7.58
Log Po/w (MLOGP) : 3.33
Log Po/w (SILICOS-IT) : 7.32
Consensus Log Po/w : 6.2

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 2.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -9.5
Solubility : 0.00000022 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble
Log S (Ali) : -12.53
Solubility : 0.0000000002 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -11.86
Solubility : 0.000000001 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.1

Safety of [ 1228108-65-3 ]

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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