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[ CAS No. 100319-40-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 100319-40-2
Chemical Structure| 100319-40-2
Chemical Structure| 100319-40-2
Structure of 100319-40-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 100319-40-2 ]

CAS No. :100319-40-2 MDL No. :MFCD08275587
Formula : C12H18 Boiling Point : -
Linear Structure Formula :- InChI Key :FMHWAAZOTFVMKR-UHFFFAOYSA-N
M.W : 162.27 Pubchem ID :576929
Synonyms :

Calculated chemistry of [ 100319-40-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.6
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.96
Log Po/w (XLOGP3) : 5.37
Log Po/w (WLOGP) : 3.45
Log Po/w (MLOGP) : 5.05
Log Po/w (SILICOS-IT) : 4.0
Consensus Log Po/w : 4.16

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.4
Solubility : 0.00644 mg/ml ; 0.0000397 mol/l
Class : Moderately soluble
Log S (Ali) : -5.12
Solubility : 0.00122 mg/ml ; 0.00000752 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.41
Solubility : 0.00637 mg/ml ; 0.0000393 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.0

Safety of [ 100319-40-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 100319-40-2 ]

* 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 [ 100319-40-2 ]
  • Downstream synthetic route of [ 100319-40-2 ]

[ 100319-40-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 15687-27-1 ]
  • [ 123-07-9 ]
  • [ 492-37-5 ]
  • [ 38861-78-8 ]
  • [ 4167-74-2 ]
  • [ 38861-88-0 ]
  • [ 53949-53-4 ]
  • [ 100319-40-2 ]
  • [ 40150-92-3 ]
  • [ 67381-50-4 ]
  • [ 144-62-7 ]
  • [ 4748-78-1 ]
Reference: [1] Ultrasonics Sonochemistry, 2016, vol. 29, p. 485 - 494
  • 2
  • [ 15687-27-1 ]
  • [ 40150-98-9 ]
  • [ 38861-78-8 ]
  • [ 43153-07-7 ]
  • [ 100319-40-2 ]
  • [ 40150-92-3 ]
  • [ 65813-55-0 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1991, # 8, p. 601 - 602
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