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CAS 37558-16-0 PHORBOL 12,13-DIBUTYRATE molecular structure lightbox
CAS RN: 37558-16-0

PHORBOL 12,13-DIBUTYRATE

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  • Product code: starshine_CAS37558-16-0
  • Purity/Analytical Methods: >99.0%
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37558-16-0 / [(1S,2S,6R,10S,11R,13S,14R,15R)-13-butanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] butanoate

Standard CAS: 37558-16-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
37558-16-0
Multi CAS
Yes
Molecular Formula
C28H40O8
Molecular Weight
504.600000
Exact Mass
504.272318
InChI
InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1
InChIKey
BQJRUJTZSGYBEZ-YVQNUNKESA-N

Physical Properties

Physical Description
Phorbol-12,13-dibutyrate is a white solid. (NTP, 1992)
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
3
Molar refractivity
130.38
TPSA
130.36

LogP / Solubility

WLOGP
2.63
MLOGP
2.35
XLogP3
2
Consensus LogP
2.33
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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