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[ CAS No. 305801-12-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 305801-12-1
Chemical Structure| 305801-12-1
Chemical Structure| 305801-12-1
Structure of 305801-12-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 305801-12-1 ]

CAS No. :305801-12-1 MDL No. :MFCD02663348
Formula : C12H10FNO Boiling Point : -
Linear Structure Formula :- InChI Key :XOTBQGILYQQOKD-UHFFFAOYSA-N
M.W :203.21 Pubchem ID :5126073
Synonyms :

Calculated chemistry of [ 305801-12-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.32
TPSA : 35.25 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 3.19
Log Po/w (WLOGP) : 3.63
Log Po/w (MLOGP) : 3.09
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0547 mg/ml ; 0.000269 mol/l
Class : Soluble
Log S (Ali) : -3.6
Solubility : 0.0508 mg/ml ; 0.00025 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.58
Solubility : 0.00535 mg/ml ; 0.0000263 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 305801-12-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 305801-12-1 ]

* 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 [ 305801-12-1 ]
  • Downstream synthetic route of [ 305801-12-1 ]

[ 305801-12-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 305801-12-1 ]
  • [ 1402238-32-7 ]
Reference: [1] Patent: WO2012/158764, 2012, A1,
[2] Patent: WO2014/22569, 2014, A1,
[3] Patent: US8673925, 2014, B1,
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