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[ CAS No. 150812-21-8 ] {[proInfo.proName]}

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Chemical Structure| 150812-21-8
Chemical Structure| 150812-21-8
Structure of 150812-21-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 150812-21-8 ]

CAS No. :150812-21-8 MDL No. :MFCD12828054
Formula : C13H12FN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XTDZJOIEYRRRGJ-UHFFFAOYSA-N
M.W : 261.25 Pubchem ID :20096587
Synonyms :

Calculated chemistry of [ 150812-21-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 73.42
TPSA : 83.87 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.0991 mg/ml ; 0.000379 mol/l
Class : Soluble
Log S (Ali) : -4.21
Solubility : 0.0162 mg/ml ; 0.000062 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.67
Solubility : 0.00552 mg/ml ; 0.0000211 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.31

Safety of [ 150812-21-8 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 150812-21-8 ]

* 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 [ 150812-21-8 ]
  • Downstream synthetic route of [ 150812-21-8 ]

[ 150812-21-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 150812-21-8 ]
  • [ 150812-12-7 ]
Reference: [1] Patent: WO2013/114315, 2013, A1,
[2] Journal of Medicinal Chemistry, 2017, vol. 60, # 23, p. 9739 - 9756
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