Home Cart 0 Sign in  

[ CAS No. 50257-40-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50257-40-4
Chemical Structure| 50257-40-4
Structure of 50257-40-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 50257-40-4 ]

Related Doc. of [ 50257-40-4 ]

Alternatived Products of [ 50257-40-4 ]

Product Details of [ 50257-40-4 ]

CAS No. :50257-40-4 MDL No. :MFCD00005283
Formula : C18H26N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :AGGRGODMKWLSDE-UHFFFAOYSA-N
M.W : 334.48 Pubchem ID :521274
Synonyms :

Calculated chemistry of [ 50257-40-4 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.5
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 95.04
TPSA : 60.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.74
Log Po/w (XLOGP3) : 4.62
Log Po/w (WLOGP) : 5.57
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 3.49
Consensus Log Po/w : 4.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.85
Solubility : 0.00474 mg/ml ; 0.0000142 mol/l
Class : Moderately soluble
Log S (Ali) : -5.61
Solubility : 0.000816 mg/ml ; 0.00000244 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.29
Solubility : 0.00171 mg/ml ; 0.00000511 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.35

Safety of [ 50257-40-4 ]

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 [ 50257-40-4 ]

* 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 [ 50257-40-4 ]
  • Downstream synthetic route of [ 50257-40-4 ]

[ 50257-40-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6553-96-4 ]
  • [ 18156-74-6 ]
  • [ 50257-40-4 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1986, vol. 26, p. 321 - 326
Same Skeleton Products
Historical Records