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CAS 55954-61-5 Pseudohypericin molecular structure lightbox
CAS RN: 55954-61-5

Pseudohypericin

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Batchno.20250604 5mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS55954-61-5
  • Purity/Analytical Methods: >99.0%
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55954-61-5 / 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione

Standard CAS: 55954-61-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55954-61-5
Multi CAS
Yes
Molecular Formula
C30H16O9
Molecular Weight
520.400000
Exact Mass
520.079432
InChI
InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31,34-39H,6H2,1H3
InChIKey
NODGUBIGZKATOM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
28
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
9
H-bond donors
7
Molar refractivity
146.92
TPSA
175.75

LogP / Solubility

WLOGP
4.26
MLOGP
3.79
XLogP3
4.5
Consensus LogP
4.18
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-6.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.7
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)
-2.87

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
6.5

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