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CAS 32752-29-7 PHORBOL 13-ACETATE molecular structure lightbox
CAS RN: 32752-29-7

PHORBOL 13-ACETATE

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  • Product code: starshine_CAS32752-29-7
  • Purity/Analytical Methods: >99.0%
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32752-29-7 / [(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate

Standard CAS: 32752-29-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
32752-29-7
Multi CAS
Yes
Molecular Formula
C22H30O7
Molecular Weight
406.500000
Exact Mass
406.199153
InChI
InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1
InChIKey
SDSVJYOOAPRSDA-RPCQODIISA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
4
Molar refractivity
102.37
TPSA
124.29

LogP / Solubility

WLOGP
0.5
MLOGP
0.47
XLogP3
-0.3
Consensus LogP
0.22
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble

ADME

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)
-4.84

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

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