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[ CAS No. 38261-78-8 ] {[proInfo.proName]}

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Chemical Structure| 38261-78-8
Chemical Structure| 38261-78-8
Structure of 38261-78-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38261-78-8 ]

CAS No. :38261-78-8 MDL No. :MFCD00237452
Formula : C14H30Cl2N2O4S2 Boiling Point : -
Linear Structure Formula :- InChI Key :QEFUTIQOPVMOJQ-BZDVOYDHSA-N
M.W : 425.44 Pubchem ID :56777151
Synonyms :

Calculated chemistry of [ 38261-78-8 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 106.58
TPSA : 155.24 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.51
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 1.52
Log Po/w (SILICOS-IT) : 1.45
Consensus Log Po/w : 1.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.198 mg/ml ; 0.000465 mol/l
Class : Soluble
Log S (Ali) : -5.42
Solubility : 0.00163 mg/ml ; 0.00000384 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.05
Solubility : 3.81 mg/ml ; 0.00895 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.25

Safety of [ 38261-78-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38261-78-8 ]

* 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 [ 38261-78-8 ]
  • Downstream synthetic route of [ 38261-78-8 ]

[ 38261-78-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 540-88-5 ]
  • [ 56-89-3 ]
  • [ 38261-78-8 ]
Reference: [1] Chemische Berichte, 1994, vol. 127, # 7, p. 1235 - 1242
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