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CAS 64761-48-4 hainanolide molecular structure lightbox
CAS RN: 64761-48-4

hainanolide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260516 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS64761-48-4
  • Purity/Analytical Methods: >99.0%
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64761-48-4 / (11S,12R,13S,19R)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione

Standard CAS: 64761-48-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
64761-48-4
Multi CAS
Yes
Molecular Formula
C19H18O4
Molecular Weight
310.300000
Exact Mass
310.120509
InChI
InChI=1S/C19H18O4/c1-7-5-10(20)6-9-3-4-19-8(2)15-17(23-18(19)21)13-14(19)12(9)11(7)16(13)22-15/h5-6,8,13-17H,3-4H2,1-2H3/t8-,13-,14-,15-,16+,17-,19-/m1/s1
InChIKey
QNJIIOHVULPMRL-ZIPZLQRMSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
7
Fraction Csp3
0.58
H-bond acceptors
4
Molar refractivity
81.09
TPSA
52.6

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
0.3
Consensus LogP
1.37
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
10

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