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CAS 1243249-16-2 Paucinervin A molecular structure lightbox
CAS RN: 1243249-16-2

Paucinervin A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260120 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1243249-16-2
  • Purity/Analytical Methods: >99.0%
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1243249-16-2 / 2,7,9-trihydroxy-1-methoxy-3,8-bis(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one

Standard CAS: 1243249-16-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1243249-16-2
Multi CAS
No
Molecular Formula
C24H26O7
Molecular Weight
426.500000
Exact Mass
426.167853
SMILES
CC(=CCC1=CC2=C(C(=C1O)OC)OC3=C(C(=C(C(=C3)O)CC=C(C)C)O)C(=O)O2)C
InChI
InChI=1S/C24H26O7/c1-12(2)6-8-14-10-18-22(23(29-5)20(14)26)30-17-11-16(25)15(9-7-13(3)4)21(27)19(17)24(28)31-18/h6-7,10-11,25-27H,8-9H2,1-5H3
InChIKey
CZKGIKZOHGKQSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
115.73
TPSA
105.45

LogP / Solubility

WLOGP
5.15
MLOGP
4.56
XLogP3
6.2
Consensus LogP
5.3
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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