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[ CAS No. 1375477-29-4 ] {[proInfo.proName]}

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Chemical Structure| 1375477-29-4
Chemical Structure| 1375477-29-4
Structure of 1375477-29-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1375477-29-4 ]

CAS No. :1375477-29-4 MDL No. :MFCD22200549
Formula : C36H49ClNPPd Boiling Point : -
Linear Structure Formula :- InChI Key :QJKJIULTPCUPFN-UHFFFAOYSA-M
M.W : 668.63 Pubchem ID :71479452
Synonyms :

Calculated chemistry of [ 1375477-29-4 ]

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.67
Num. rotatable bonds : 6
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 179.18
TPSA : 39.61 Ų

Pharmacokinetics

GI absorption : High
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) : -2.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 10.7
Log Po/w (WLOGP) : 6.49
Log Po/w (MLOGP) : 8.01
Log Po/w (SILICOS-IT) : 6.98
Consensus Log Po/w : 6.44

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -10.44
Solubility : 0.0000000242 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -11.49
Solubility : 0.0000000022 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -11.4
Solubility : 0.0000000026 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 9.14

Safety of [ 1375477-29-4 ]

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

Application In Synthesis of [ 1375477-29-4 ]

* 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 [ 1375477-29-4 ]
  • Downstream synthetic route of [ 1375477-29-4 ]

[ 1375477-29-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 847616-85-7 ]
  • [ 321921-71-5 ]
  • [ 1375477-29-4 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 40, p. 16856 - 16868,13
[2] Journal of the American Chemical Society, 2012, vol. 134, # 40, p. 16856 - 16868
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