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CAS 143614-35-1 Toddalolactone 3′-O-methyl ether molecular structure lightbox
CAS RN: 143614-35-1

Toddalolactone 3′-O-methyl ether

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251204 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS143614-35-1
  • Purity/Analytical Methods: >99.0%
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143614-35-1 / 6-(2-hydroxy-3-methoxy-3-methylbutyl)-5,7-dimethoxychromen-2-one

Standard CAS: 143614-35-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
143614-35-1
Multi CAS
No
Molecular Formula
C17H22O6
Molecular Weight
322.400000
Exact Mass
322.141638
SMILES
CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)OC
InChI
InChI=1S/C17H22O6/c1-17(2,22-5)14(18)8-11-12(20-3)9-13-10(16(11)21-4)6-7-15(19)23-13/h6-7,9,14,18H,8H2,1-5H3
InChIKey
OWHTXFVUUCBRRM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
86.39
TPSA
78.13

LogP / Solubility

WLOGP
2.14
MLOGP
1.9
XLogP3
2
Consensus LogP
2.01
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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