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[ CAS No. 478163-35-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 478163-35-8
Chemical Structure| 478163-35-8
Chemical Structure| 478163-35-8
Structure of 478163-35-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 478163-35-8 ]

CAS No. :478163-35-8 MDL No. :MFCD06660280
Formula : C8H9FO Boiling Point : -
Linear Structure Formula :- InChI Key :FDNVHMPHEKQVIS-UHFFFAOYSA-N
M.W : 140.16 Pubchem ID :23382498
Synonyms :

Calculated chemistry of [ 478163-35-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.49
TPSA : 20.23 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.3 mg/ml ; 0.00929 mol/l
Class : Soluble
Log S (Ali) : -1.53
Solubility : 4.11 mg/ml ; 0.0293 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.191 mg/ml ; 0.00136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.06

Safety of [ 478163-35-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 478163-35-8 ]

* 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 [ 478163-35-8 ]
  • Downstream synthetic route of [ 478163-35-8 ]

[ 478163-35-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 535961-78-5 ]
  • [ 478163-35-8 ]
Reference: [1] Patent: WO2006/128142, 2006, A2, . Location in patent: Page/Page column 51
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