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CAS 548-03-8 protohypericin molecular structure lightbox
CAS RN: 548-03-8

protohypericin

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4 package records0 with current stock1 grade group
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Batchno.20250808 10mg Out of stock Inquiry
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  • Product code: starshine_CAS548-03-8
  • Purity/Analytical Methods: >99.0%
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548-03-8 / 9,11,13,16,18,20-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione

Standard CAS: 548-03-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
548-03-8
Multi CAS
Yes
Molecular Formula
C30H18O8
Molecular Weight
506.500000
Exact Mass
506.100168
InChI
InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,33-38H,1-2H3
InChIKey
DPKVSJZTYNGFAW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
28
Fraction Csp3
0.07
H-bond acceptors
8
H-bond donors
6
Molar refractivity
145.85
TPSA
155.52

LogP / Solubility

WLOGP
5.05
MLOGP
4.48
XLogP3
3.8
Consensus LogP
4.44
Log S (ESOL)
-6.71
Class (ESOL)
Insoluble
Log S (Ali)
-7.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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