Home Cart 0 Sign in  

[ CAS No. 88744-04-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 88744-04-1
Chemical Structure| 88744-04-1
Structure of 88744-04-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 88744-04-1 ]

Related Doc. of [ 88744-04-1 ]

Alternatived Products of [ 88744-04-1 ]

Product Details of [ 88744-04-1 ]

CAS No. :88744-04-1 MDL No. :MFCD00013261
Formula : C21H11F5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :CBBKZVZOEBSFQX-UHFFFAOYSA-N
M.W : 406.30 Pubchem ID :2733201
Synonyms :

Calculated chemistry of [ 88744-04-1 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.1
Num. rotatable bonds : 5
Num. H-bond acceptors : 8.0
Num. H-bond donors : 0.0
Molar Refractivity : 91.98
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.02
Log Po/w (XLOGP3) : 5.69
Log Po/w (WLOGP) : 7.81
Log Po/w (MLOGP) : 5.87
Log Po/w (SILICOS-IT) : 6.52
Consensus Log Po/w : 5.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.07
Solubility : 0.000343 mg/ml ; 0.000000845 mol/l
Class : Poorly soluble
Log S (Ali) : -6.2
Solubility : 0.000255 mg/ml ; 0.000000628 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.62
Solubility : 0.000000975 mg/ml ; 0.0000000024 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.63

Safety of [ 88744-04-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 88744-04-1 ]

* 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 [ 88744-04-1 ]
  • Downstream synthetic route of [ 88744-04-1 ]

[ 88744-04-1 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 61-90-5 ]
  • [ 88744-04-1 ]
  • [ 35661-60-0 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 2
  • [ 1155-64-2 ]
  • [ 88744-04-1 ]
  • [ 86060-82-4 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 3
  • [ 88744-04-1 ]
  • [ 3057-74-7 ]
  • [ 71989-14-5 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 4
  • [ 2419-56-9 ]
  • [ 88744-04-1 ]
  • [ 71989-18-9 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 5
  • [ 73-32-5 ]
  • [ 88744-04-1 ]
  • [ 71989-23-6 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 6
  • [ 88744-04-1 ]
  • [ 73-22-3 ]
  • [ 35737-15-6 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 7
  • [ 88744-04-1 ]
  • [ 86069-87-6 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 8
  • [ 88744-04-1 ]
  • [ 86060-92-6 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 9
  • [ 72-19-5 ]
  • [ 88744-04-1 ]
  • [ 73731-37-0 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 10
  • [ 63-68-3 ]
  • [ 88744-04-1 ]
  • [ 71989-28-1 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 11
  • [ 70-47-3 ]
  • [ 88744-04-1 ]
  • [ 71989-16-7 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 12
  • [ 88744-04-1 ]
  • [ 3105-95-1 ]
  • [ 101555-63-9 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 13
  • [ 56-85-9 ]
  • [ 88744-04-1 ]
  • [ 71989-20-3 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 14
  • [ 3054-01-1 ]
  • [ 88744-04-1 ]
  • [ 53298-33-2 ]
Reference: [1] Synthesis, 1986, # 4, p. 303 - 305
  • 15
  • [ 40216-83-9 ]
  • [ 88744-04-1 ]
  • [ 122350-59-8 ]
Reference: [1] Chemistry - A European Journal, 2009, vol. 15, # 40, p. 10649 - 10657
Same Skeleton Products
Historical Records