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CAS 17673-25-5 Phorbol molecular structure lightbox
CAS RN: 17673-25-5

Phorbol

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  • Product code: ICTP2732
  • Purity/Analytical Methods: >98.0%(HPLC)
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17673-25-5 / (1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one

Standard CAS: 17673-25-5 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
17673-25-5
Multi CAS
No
Molecular Formula
C20H28O6
Molecular Weight
364.400000
Exact Mass
364.188589
SMILES
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O
InChI
InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1
InChIKey
QGVLYPPODPLXMB-UBTYZVCOSA-N

Physical Properties

Melting Point
482 to 484 °F (solvent-free) (decomposes) (NTP, 1992) 250-251 °C (decomposition) Solvated crystals from ethyl acetate: MP = 162-163 °C and 233-234 °C; solvated crystals from methanol or ethanol: MP: 249-250 °C
Density
Density of solvated phorbol: 1.2 g/cu cm, where solvated phorbol contains one phorbol molecule and one ethanol molecule.
Physical Description
Phorbol is a white solid. (NTP, 1992) Solid; [Merck Index] White solid; [CAMEO] White powder
Appearance
Anhydrous crystals; two forms of solvated crystals from ethyl acetate; solvated crystals from methanol or ethanol Powder, solid
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should protect this chemical from exposure to light. Keep the container tightly closed under an inert atmosphere, and store it in a freezer. (NTP, 1992) You should protect this chemical from exposure to light. Keep the container tightly closed under an inert atmosphere, and store it in a freezer.

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
5
Molar refractivity
92.82
TPSA
118.22

LogP / Solubility

WLOGP
-0.07
MLOGP
-0.04
XLogP3
-0.8
Consensus LogP
-0.3
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H300 (97.6%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (97.6%): Fatal in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H330 (97.6%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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