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[ CAS No. 153599-45-2 ] {[proInfo.proName]}

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Chemical Structure| 153599-45-2
Chemical Structure| 153599-45-2
Structure of 153599-45-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 153599-45-2 ]

CAS No. :153599-45-2 MDL No. :MFCD26394990
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :RJEWIMDQAGWVGW-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :10535371
Synonyms :

Calculated chemistry of [ 153599-45-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.66
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.91
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.941 mg/ml ; 0.00522 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.471 mg/ml ; 0.00261 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.354 mg/ml ; 0.00196 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 153599-45-2 ]

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

Application In Synthesis of [ 153599-45-2 ]

* 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 [ 153599-45-2 ]
  • Downstream synthetic route of [ 153599-45-2 ]

[ 153599-45-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 153599-45-2 ]
  • [ 68432-92-8 ]
Reference: [1] Patent: CN106928092, 2017, A,
  • 2
  • [ 153599-45-2 ]
  • [ 52787-19-6 ]
Reference: [1] Patent: CN106928092, 2017, A, . Location in patent: Paragraph 0005; 0012
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