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[ CAS No. 136050-67-4 ] {[proInfo.proName]}

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Chemical Structure| 136050-67-4
Chemical Structure| 136050-67-4
Structure of 136050-67-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 136050-67-4 ]

CAS No. :136050-67-4 MDL No. :MFCD00065634
Formula : C26H25NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :OQYBTXFHTQYWCZ-DEOSSOPVSA-N
M.W : 447.55 Pubchem ID :16213187
Synonyms :

Calculated chemistry of [ 136050-67-4 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.23
Num. rotatable bonds : 10
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 127.02
TPSA : 100.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.84
Log Po/w (XLOGP3) : 5.2
Log Po/w (WLOGP) : 5.07
Log Po/w (MLOGP) : 3.84
Log Po/w (SILICOS-IT) : 5.08
Consensus Log Po/w : 4.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.65
Solubility : 0.00101 mg/ml ; 0.00000225 mol/l
Class : Moderately soluble
Log S (Ali) : -7.07
Solubility : 0.0000384 mg/ml ; 0.0000000857 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.23
Solubility : 0.00000266 mg/ml ; 0.0000000059 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.51

Safety of [ 136050-67-4 ]

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 [ 136050-67-4 ]

* 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 [ 136050-67-4 ]
  • Downstream synthetic route of [ 136050-67-4 ]

[ 136050-67-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 82911-69-1 ]
  • [ 42294-52-0 ]
  • [ 136050-67-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 1, p. 189 - 194
  • 2
  • [ 135273-01-7 ]
  • [ 136050-67-4 ]
Reference: [1] Protein and Peptide Letters, 2014, vol. 21, # 12, p. 1257 - 1264
  • 3
  • [ 82911-69-1 ]
  • [ 136050-67-4 ]
Reference: [1] Protein and Peptide Letters, 2014, vol. 21, # 12, p. 1257 - 1264
  • 4
  • [ 135248-89-4 ]
  • [ 104-81-4 ]
  • [ 136050-67-4 ]
Reference: [1] Protein and Peptide Letters, 2014, vol. 21, # 12, p. 1257 - 1264
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