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[ CAS No. 34897-61-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 34897-61-5
Chemical Structure| 34897-61-5
Structure of 34897-61-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34897-61-5 ]

CAS No. :34897-61-5 MDL No. :MFCD00077017
Formula : C29H46N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :POQMGEMMYVJQOK-ZOWNYOTGSA-N
M.W : 518.69 Pubchem ID :13474835
Synonyms :

Calculated chemistry of [ 34897-61-5 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.69
Num. rotatable bonds : 13
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 145.42
TPSA : 113.96 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 : No
Log Kp (skin permeation) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.3
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 5.58
Log Po/w (MLOGP) : 3.22
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 3.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.44
Solubility : 0.0188 mg/ml ; 0.0000362 mol/l
Class : Moderately soluble
Log S (Ali) : -5.44
Solubility : 0.00188 mg/ml ; 0.00000362 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.118 mg/ml ; 0.000228 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.81

Safety of [ 34897-61-5 ]

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 [ 34897-61-5 ]

* 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 [ 34897-61-5 ]
  • Downstream synthetic route of [ 34897-61-5 ]

[ 34897-61-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 186581-53-3 ]
  • [ 34897-61-5 ]
  • [ 34582-33-7 ]
Reference: [1] Pharmazie, 1988, vol. 43, # 2, p. 105 - 109
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