Home Cart 0 Sign in  

[ CAS No. 42538-01-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 42538-01-2
Chemical Structure| 42538-01-2
Structure of 42538-01-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 42538-01-2 ]

Related Doc. of [ 42538-01-2 ]

Alternatived Products of [ 42538-01-2 ]

Product Details of [ 42538-01-2 ]

CAS No. :42538-01-2 MDL No. :MFCD00027066
Formula : C20H30N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :QJJULDSUCQXEDB-OTRWWLKZSA-N
M.W : 378.46 Pubchem ID :6451893
Synonyms :

Calculated chemistry of [ 42538-01-2 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.55
Num. rotatable bonds : 13
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 103.15
TPSA : 104.73 Ų

Pharmacokinetics

GI absorption : High
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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.21
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.79
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.164 mg/ml ; 0.000433 mol/l
Class : Soluble
Log S (Ali) : -4.83
Solubility : 0.00557 mg/ml ; 0.0000147 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.41
Solubility : 0.0148 mg/ml ; 0.000039 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.11

Safety of [ 42538-01-2 ]

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 [ 42538-01-2 ]

* 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 [ 42538-01-2 ]
  • Downstream synthetic route of [ 42538-01-2 ]

[ 42538-01-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 4818-04-6 ]
  • [ 42538-01-2 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1973, vol. 46, p. 2190 - 2193
  • 2
  • [ 3160-59-6 ]
  • [ 42538-01-2 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1973, vol. 46, p. 2190 - 2193
  • 3
  • [ 73-32-5 ]
  • [ 3391-99-9 ]
  • [ 42538-01-2 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1979, vol. 52, p. 540 - 543
Same Skeleton Products
Historical Records