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[ CAS No. 362003-83-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 362003-83-6
Chemical Structure| 362003-83-6
Structure of 362003-83-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 362003-83-6 ]

CAS No. :362003-83-6 MDL No. :MFCD01988824
Formula : C25H25N3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :MVSSJPGNLQPWSW-UHFFFAOYSA-N
M.W : 431.55 Pubchem ID :4096211
Synonyms :

Calculated chemistry of [ 362003-83-6 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.4
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 124.81
TPSA : 99.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.29
Log Po/w (XLOGP3) : 5.3
Log Po/w (WLOGP) : 5.32
Log Po/w (MLOGP) : 4.23
Log Po/w (SILICOS-IT) : 5.03
Consensus Log Po/w : 4.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.82
Solubility : 0.000658 mg/ml ; 0.00000153 mol/l
Class : Moderately soluble
Log S (Ali) : -7.14
Solubility : 0.0000315 mg/ml ; 0.000000073 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.45
Solubility : 0.0000154 mg/ml ; 0.0000000357 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.41

Safety of [ 362003-83-6 ]

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 [ 362003-83-6 ]

* 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 [ 362003-83-6 ]

[ 362003-83-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 351467-22-6 ]
  • [ 828-51-3 ]
  • [ 362003-83-6 ]
Reference: [1] Patent: US2009/170914, 2009, A1, . Location in patent: Page/Page column 18
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