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CAS 152340-24-4 Gnetulin molecular structure lightbox
CAS RN: 152340-24-4

Gnetulin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250402 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS152340-24-4
  • Purity/Analytical Methods: >99.0%
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152340-24-4 / (1E,2S,3S)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)-1-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol

Standard CAS: 152340-24-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152340-24-4
Multi CAS
No
Molecular Formula
C30H26O8
Molecular Weight
514.500000
Exact Mass
514.162768
SMILES
COC1=C(C=CC(=C1)/C=C/2\[C@@H]([C@H](C3=C2C=C(C=C3O)O)C4=CC(=C(C=C4)O)OC)C5=CC(=CC(=C5)O)O)O
InChI
InChI=1S/C30H26O8/c1-37-26-8-15(3-5-23(26)34)7-21-22-13-20(33)14-25(36)30(22)29(16-4-6-24(35)27(11-16)38-2)28(21)17-9-18(31)12-19(32)10-17/h3-14,28-29,31-36H,1-2H3/b21-7-/t28-,29+/m0/s1
InChIKey
YUGHGAXRXHODHK-MGOPEXEZSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
6
Molar refractivity
141.32
TPSA
139.84

LogP / Solubility

WLOGP
5.41
MLOGP
4.8
XLogP3
4.8
Consensus LogP
5
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.09
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)
-2.02

Drug-likeness / Medicinal Chemistry

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

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