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[ CAS No. 925701-46-8 ] {[proInfo.proName]}

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Chemical Structure| 925701-46-8
Chemical Structure| 925701-46-8
Structure of 925701-46-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 925701-46-8 ]

CAS No. :925701-46-8 MDL No. :MFCD18384974
Formula : C30H33N3O5S Boiling Point : -
Linear Structure Formula :- InChI Key :SCELLOWTHJGVIC-BGYRXZFFSA-N
M.W : 547.67 Pubchem ID :15953870
Synonyms :

Calculated chemistry of [ 925701-46-8 ]

Physicochemical Properties

Num. heavy atoms : 39
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.4
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 158.65
TPSA : 109.55 Ų

Pharmacokinetics

GI absorption : High
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) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.3
Log Po/w (XLOGP3) : 3.53
Log Po/w (WLOGP) : 3.29
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 4.58
Consensus Log Po/w : 3.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.4
Solubility : 0.00216 mg/ml ; 0.00000394 mol/l
Class : Moderately soluble
Log S (Ali) : -5.51
Solubility : 0.00167 mg/ml ; 0.00000306 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.21
Solubility : 0.00000339 mg/ml ; 0.0000000062 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.3

Safety of [ 925701-46-8 ]

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 [ 925701-46-8 ]

* 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 [ 925701-46-8 ]
  • Downstream synthetic route of [ 925701-46-8 ]

[ 925701-46-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 587871-49-6 ]
  • [ 79-04-9 ]
  • [ 925701-46-8 ]
Reference: [1] Patent: US2007/49588, 2007, A1, . Location in patent: Page/Page column 9-10
[2] Patent: US2007/49588, 2007, A1, . Location in patent: Page/Page column 12
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