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[ CAS No. 17673-25-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 17673-25-5
Chemical Structure| 17673-25-5
Chemical Structure| 17673-25-5
Structure of 17673-25-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 17673-25-5 ]

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Product Details of [ 17673-25-5 ]

CAS No. :17673-25-5 MDL No. :MFCD00065450
Formula : C20H28O6 Boiling Point : -
Linear Structure Formula :- InChI Key :QGVLYPPODPLXMB-UBTYZVCOSA-N
M.W : 364.43 Pubchem ID :442070
Synonyms :
4β-Phorbol;NSC 154778;(+)-Phorbol
Chemical Name :(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-Tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1b,4,4a,7a,7b,8,9,9a-octahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-5(1aH)-one

Calculated chemistry of [ 17673-25-5 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 5.0
Molar Refractivity : 94.71
TPSA : 118.22 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : -0.84
Log Po/w (WLOGP) : -0.07
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : 0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 11.4 mg/ml ; 0.0313 mol/l
Class : Very soluble
Log S (Ali) : -1.16
Solubility : 25.1 mg/ml ; 0.0688 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.26
Solubility : 20.0 mg/ml ; 0.055 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 5.63

Safety of [ 17673-25-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 17673-25-5 ]

* 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 [ 17673-25-5 ]
  • Downstream synthetic route of [ 17673-25-5 ]

[ 17673-25-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 17673-25-5 ]
  • [ 16561-29-8 ]
Reference: [1] Zeitschrift für Naturforschung. Teil B: Chemie, Biochemie, Biophysik, Biologie, 1968, vol. 23, # 4, p. 538 - 546
[2] Zeitschrift für Naturforschung. Teil B: Chemie, Biochemie, Biophysik, Biologie, 1968, vol. 23, # 4, p. 538 - 546
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