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[ CAS No. 19832-98-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 19832-98-5
Chemical Structure| 19832-98-5
Chemical Structure| 19832-98-5
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Product Details of [ 19832-98-5 ]

CAS No. :19832-98-5 MDL No. :MFCD00001691
Formula : C11H12O Boiling Point : -
Linear Structure Formula :- InChI Key :SRLHDEROUKFEMJ-UHFFFAOYSA-N
M.W : 160.21 Pubchem ID :89232
Synonyms :

Calculated chemistry of [ 19832-98-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 0
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 : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.332 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.719 mg/ml ; 0.00448 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0462 mg/ml ; 0.000288 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 19832-98-5 ]

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

Application In Synthesis of [ 19832-98-5 ]

* 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.

  • Upstream synthesis route of [ 19832-98-5 ]
  • Downstream synthetic route of [ 19832-98-5 ]

[ 19832-98-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 19832-98-5 ]
  • [ 529-34-0 ]
  • [ 86499-35-6 ]
Reference: [1] Patent: US2002/45747, 2002, A1,
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