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[ CAS No. 1023-17-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1023-17-2
Chemical Structure| 1023-17-2
Chemical Structure| 1023-17-2
Structure of 1023-17-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1023-17-2 ]

CAS No. :1023-17-2 MDL No. :MFCD00017177
Formula : C15H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PLALKSRAHVYFOH-UHFFFAOYSA-N
M.W : 226.27 Pubchem ID :231093
Synonyms :

Calculated chemistry of [ 1023-17-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.62
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 3.12
Log Po/w (MLOGP) : 2.86
Log Po/w (SILICOS-IT) : 3.78
Consensus Log Po/w : 3.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0739 mg/ml ; 0.000327 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.096 mg/ml ; 0.000424 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.4
Solubility : 0.000895 mg/ml ; 0.00000395 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 1023-17-2 ]

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

Application In Synthesis of [ 1023-17-2 ]

* 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 [ 1023-17-2 ]
  • Downstream synthetic route of [ 1023-17-2 ]

[ 1023-17-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 187336-14-7 ]
  • [ 253-82-7 ]
  • [ 1023-17-2 ]
  • [ 16499-37-9 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1998, vol. 46, # 2, p. 199 - 206
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