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[ CAS No. 1430844-80-6 ] {[proInfo.proName]}

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Chemical Structure| 1430844-80-6
Chemical Structure| 1430844-80-6
Structure of 1430844-80-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1430844-80-6 ]

CAS No. :1430844-80-6 MDL No. :MFCD30532662
Formula : C38H38N6O3S Boiling Point : -
Linear Structure Formula :- InChI Key :QCQQONWEDCOTBV-UHFFFAOYSA-N
M.W : 658.81 Pubchem ID :71565985
Synonyms :

Calculated chemistry of [ 1430844-80-6 ]

Physicochemical Properties

Num. heavy atoms : 48
Num. arom. heavy atoms : 26
Fraction Csp3 : 0.39
Num. rotatable bonds : 8
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 191.99
TPSA : 141.48 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.55
Log Po/w (XLOGP3) : 7.5
Log Po/w (WLOGP) : 6.87
Log Po/w (MLOGP) : 3.5
Log Po/w (SILICOS-IT) : 6.47
Consensus Log Po/w : 5.58

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 2.0
Muegge : 3.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -8.52
Solubility : 0.00000198 mg/ml ; 0.000000003 mol/l
Class : Poorly soluble
Log S (Ali) : -10.31
Solubility : 0.0000000326 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -10.18
Solubility : 0.0000000439 mg/ml ; 0.0000000001 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 6.84

Safety of [ 1430844-80-6 ]

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:

Application In Synthesis of [ 1430844-80-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 1430844-80-6 ]

[ 1430844-80-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1430845-71-8 ]
  • [ 1430844-80-6 ]
Reference: [1] Patent: US2013/96120, 2013, A1, . Location in patent: Paragraph 0891
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