Home Cart 0 Sign in  
X

[ CAS No. 50505-61-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 50505-61-8
Chemical Structure| 50505-61-8
Chemical Structure| 50505-61-8
Structure of 50505-61-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 50505-61-8 ]

Related Doc. of [ 50505-61-8 ]

Alternatived Products of [ 50505-61-8 ]

Product Details of [ 50505-61-8 ]

CAS No. :50505-61-8 MDL No. :MFCD09743613
Formula : C11H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :IYHCILMQGOZLJN-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :606644
Synonyms :

Calculated chemistry of [ 50505-61-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.59
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 2.08
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 2.84
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.477 mg/ml ; 0.00246 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.317 mg/ml ; 0.00163 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0779 mg/ml ; 0.000401 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 50505-61-8 ]

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

Application In Synthesis of [ 50505-61-8 ]

* 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 [ 50505-61-8 ]
  • Downstream synthetic route of [ 50505-61-8 ]

[ 50505-61-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1201-38-3 ]
  • [ 50505-61-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1975, vol. 18, # 12, p. 1201 - 1204
  • 2
  • [ 150-78-7 ]
  • [ 50505-61-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1975, vol. 18, # 12, p. 1201 - 1204
  • 3
  • [ 4885-02-3 ]
  • [ 1199-08-2 ]
  • [ 50505-61-8 ]
Reference: [1] Journal of medicinal chemistry, 1973, vol. 16, # 5, p. 480 - 483
  • 4
  • [ 1199-08-2 ]
  • [ 93-61-8 ]
  • [ 50505-61-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1974, vol. 17, p. 1100 - 1111
[2] Journal of Medicinal Chemistry, 1975, vol. 18, # 12, p. 1201 - 1204
Same Skeleton Products
Historical Records