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[ CAS No. 136831-13-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 136831-13-5
Chemical Structure| 136831-13-5
Chemical Structure| 136831-13-5
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Product Details of [ 136831-13-5 ]

CAS No. :136831-13-5 MDL No. :MFCD04966966
Formula : C11H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JQTOCKRAYJKZOI-UHFFFAOYSA-N
M.W : 189.21 Pubchem ID :4714967
Synonyms :

Calculated chemistry of [ 136831-13-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.54
TPSA : 42.09 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) : 2.15
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.191 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (Ali) : -3.13
Solubility : 0.139 mg/ml ; 0.000736 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0337 mg/ml ; 0.000178 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 136831-13-5 ]

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 [ 136831-13-5 ]

* 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 [ 136831-13-5 ]
  • Downstream synthetic route of [ 136831-13-5 ]

[ 136831-13-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 136831-13-5 ]
  • [ 18474-57-2 ]
Reference: [1] Patent: US5489593, 1996, A,
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