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[ CAS No. 887650-05-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 887650-05-7
Chemical Structure| 887650-05-7
Structure of 887650-05-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 887650-05-7 ]

CAS No. :887650-05-7 MDL No. :MFCD11973647
Formula : C30H31F3N8O Boiling Point : -
Linear Structure Formula :- InChI Key :ZOPBZHLJXQAQON-VWLOTQADSA-N
M.W : 576.62 Pubchem ID :24853523
Synonyms :
Bafetinib analog

Calculated chemistry of [ 887650-05-7 ]

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.3
Num. rotatable bonds : 10
Num. H-bond acceptors : 10.0
Num. H-bond donors : 2.0
Molar Refractivity : 158.18
TPSA : 99.17 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.37
Log Po/w (XLOGP3) : 4.14
Log Po/w (WLOGP) : 5.82
Log Po/w (MLOGP) : 2.26
Log Po/w (SILICOS-IT) : 4.28
Consensus Log Po/w : 4.17

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.79
Solubility : 0.000944 mg/ml ; 0.00000164 mol/l
Class : Moderately soluble
Log S (Ali) : -5.93
Solubility : 0.000678 mg/ml ; 0.00000118 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -10.24
Solubility : 0.0000000329 mg/ml ; 0.0000000001 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.3

Safety of [ 887650-05-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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