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[ CAS No. 14925-09-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 14925-09-8
Chemical Structure| 14925-09-8
Chemical Structure| 14925-09-8
Structure of 14925-09-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14925-09-8 ]

CAS No. :14925-09-8 MDL No. :MFCD00179576
Formula : C13H13N Boiling Point : -
Linear Structure Formula :- InChI Key :CARILLOXVAEKID-UHFFFAOYSA-N
M.W : 183.25 Pubchem ID :12246986
Synonyms :

Calculated chemistry of [ 14925-09-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.18
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 3.51
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 3.34
Log Po/w (SILICOS-IT) : 3.24
Consensus Log Po/w : 3.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.69
Solubility : 0.0374 mg/ml ; 0.000204 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0656 mg/ml ; 0.000358 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.35
Solubility : 0.000813 mg/ml ; 0.00000444 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.41

Safety of [ 14925-09-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14925-09-8 ]

* 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 [ 14925-09-8 ]
  • Downstream synthetic route of [ 14925-09-8 ]

[ 14925-09-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 14925-09-8 ]
  • [ 209984-30-5 ]
Reference: [1] Molecules, 2013, vol. 18, # 9, p. 10747 - 10767
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