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[ CAS No. 6921-45-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6921-45-5
Chemical Structure| 6921-45-5
Structure of 6921-45-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6921-45-5 ]

CAS No. :6921-45-5 MDL No. :MFCD00102381
Formula : C11H12O Boiling Point : No data available
Linear Structure Formula :- InChI Key :SWHHCKFQUJBPPQ-UHFFFAOYSA-N
M.W : 160.21 Pubchem ID :263692
Synonyms :

Calculated chemistry of [ 6921-45-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.1
TPSA : 17.07 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) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.291 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.351 mg/ml ; 0.00219 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.0765 mg/ml ; 0.000478 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 6921-45-5 ]

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

Application In Synthesis of [ 6921-45-5 ]

* 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 [ 6921-45-5 ]
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