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[ CAS No. 19102-90-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 19102-90-0
Chemical Structure| 19102-90-0
Chemical Structure| 19102-90-0
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Product Details of [ 19102-90-0 ]

CAS No. :19102-90-0 MDL No. :MFCD00039806
Formula : C18H34O4 Boiling Point : -
Linear Structure Formula :- InChI Key :MQIZSSSBYFJIJF-UHFFFAOYSA-N
M.W : 314.46 Pubchem ID :140477
Synonyms :

Calculated chemistry of [ 19102-90-0 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 17
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 91.21
TPSA : 52.6 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) : -3.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.29
Log Po/w (XLOGP3) : 6.25
Log Po/w (WLOGP) : 4.79
Log Po/w (MLOGP) : 3.65
Log Po/w (SILICOS-IT) : 5.46
Consensus Log Po/w : 4.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.61
Solubility : 0.00781 mg/ml ; 0.0000248 mol/l
Class : Moderately soluble
Log S (Ali) : -7.14
Solubility : 0.0000227 mg/ml ; 0.0000000722 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.68
Solubility : 0.000654 mg/ml ; 0.00000208 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.65

Safety of [ 19102-90-0 ]

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

Application In Synthesis of [ 19102-90-0 ]

* 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 [ 19102-90-0 ]
  • Downstream synthetic route of [ 19102-90-0 ]

[ 19102-90-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 19102-90-0 ]
  • [ 661-19-8 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2002, vol. 41, # 8, p. 1724 - 1726
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