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[ CAS No. 1093307-29-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1093307-29-9
Chemical Structure| 1093307-29-9
Chemical Structure| 1093307-29-9
Structure of 1093307-29-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1093307-29-9 ]

CAS No. :1093307-29-9 MDL No. :MFCD14584652
Formula : C10H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :UGPLMCAEQYQOEP-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :53429297
Synonyms :

Calculated chemistry of [ 1093307-29-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.99
TPSA : 28.68 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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 1.99
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.278 mg/ml ; 0.00178 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.572 mg/ml ; 0.00366 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.37
Solubility : 0.0672 mg/ml ; 0.000431 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 1093307-29-9 ]

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 [ 1093307-29-9 ]

* 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 [ 1093307-29-9 ]
  • Downstream synthetic route of [ 1093307-29-9 ]

[ 1093307-29-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1093307-28-8 ]
  • [ 1093307-29-9 ]
Reference: [1] Patent: WO2008/154241, 2008, A1, . Location in patent: Page/Page column 141
  • 2
  • [ 552331-16-5 ]
  • [ 1093307-29-9 ]
Reference: [1] Patent: WO2008/154241, 2008, A1,
  • 3
  • [ 552331-49-4 ]
  • [ 1093307-29-9 ]
Reference: [1] Patent: WO2008/154241, 2008, A1,
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