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[ CAS No. 610-99-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 610-99-1
Chemical Structure| 610-99-1
Structure of 610-99-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 610-99-1 ]

CAS No. :610-99-1 MDL No. :MFCD00002220
Formula : C9H10O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KDUWXMIHHIVXER-UHFFFAOYSA-N
M.W : 150.17 Pubchem ID :69133
Synonyms :

Calculated chemistry of [ 610-99-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.47
TPSA : 37.3 ?2

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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.342 mg/ml ; 0.00228 mol/l
Class : Soluble
Log S (Ali) : -2.97
Solubility : 0.161 mg/ml ; 0.00107 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.429 mg/ml ; 0.00286 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 610-99-1 ]

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

Application In Synthesis of [ 610-99-1 ]

* 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.

  • Downstream synthetic route of [ 610-99-1 ]
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