Home Cart 0 Sign in  

[ CAS No. 188968-51-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 188968-51-6
Chemical Structure| 188968-51-6
Structure of 188968-51-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 188968-51-6 ]

Related Doc. of [ 188968-51-6 ]

Alternatived Products of [ 188968-51-6 ]

Product Details of [ 188968-51-6 ]

CAS No. :188968-51-6 MDL No. :MFCD04307743
Formula : C27H40N8O7 Boiling Point : -
Linear Structure Formula :- InChI Key :AMLYAMJWYAIXIA-VWNVYAMZSA-N
M.W : 588.66 Pubchem ID :176873
Synonyms :
EMD 121974;EMD-85189;NSC-​707544;EMD-12192

Calculated chemistry of [ 188968-51-6 ]

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.52
Num. rotatable bonds : 10
Num. H-bond acceptors : 8.0
Num. H-bond donors : 8.0
Molar Refractivity : 170.98
TPSA : 235.91 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : -0.62
Log Po/w (WLOGP) : -3.87
Log Po/w (MLOGP) : -1.55
Log Po/w (SILICOS-IT) : -0.69
Consensus Log Po/w : -1.22

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -2.54
Solubility : 1.68 mg/ml ; 0.00285 mol/l
Class : Soluble
Log S (Ali) : -3.86
Solubility : 0.0809 mg/ml ; 0.000137 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.35
Solubility : 0.00261 mg/ml ; 0.00000444 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.49

Safety of [ 188968-51-6 ]

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

Application In Synthesis of [ 188968-51-6 ]

* 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 [ 188968-51-6 ]
  • Downstream synthetic route of [ 188968-51-6 ]

[ 188968-51-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 199807-35-7 ]
  • [ 188968-51-6 ]
Reference: [1] Patent: US7115261, 2006, B1, . Location in patent: Page/Page column 20
[2] Patent: US9433577, 2016, B2, . Location in patent: Page/Page column 103-104
  • 2
  • [ 188969-00-8 ]
  • [ 188968-51-6 ]
Reference: [1] Patent: US9433577, 2016, B2, . Location in patent: Page/Page column 103
Same Skeleton Products
Historical Records