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[ CAS No. 93885-41-7 ] {[proInfo.proName]}

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Chemical Structure| 93885-41-7
Chemical Structure| 93885-41-7
Structure of 93885-41-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 93885-41-7 ]

CAS No. :93885-41-7 MDL No. :MFCD03069326
Formula : C10H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :FAWZPILQQANJKM-UHFFFAOYSA-N
M.W : 194.18 Pubchem ID :22628334
Synonyms :

Calculated chemistry of [ 93885-41-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.86
TPSA : 55.76 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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 1.08
Log Po/w (MLOGP) : 0.7
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 1.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.4 mg/ml ; 0.0072 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 1.15 mg/ml ; 0.00593 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.96
Solubility : 2.11 mg/ml ; 0.0109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 93885-41-7 ]

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

Application In Synthesis of [ 93885-41-7 ]

* 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 [ 93885-41-7 ]
  • Downstream synthetic route of [ 93885-41-7 ]

[ 93885-41-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 10242-08-7 ]
  • [ 93885-41-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 5, p. 570 - 576
  • 2
  • [ 672-13-9 ]
  • [ 93885-41-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 5, p. 570 - 576
  • 3
  • [ 50551-56-9 ]
  • [ 93885-41-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 5, p. 570 - 576
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