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CAS 349534-70-9 Methyl dodonate A molecular structure lightbox
CAS RN: 349534-70-9

Methyl dodonate A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250317 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS349534-70-9
  • Purity/Analytical Methods: >99.0%
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349534-70-9 / methyl (1aS,4S,4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6-dimethyl-1,4,4a,6,7,8-hexahydrocyclopropa[j]naphthalene-1a-carboxylate

Standard CAS: 349534-70-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
349534-70-9
Multi CAS
Yes
Molecular Formula
C21H28O4
Molecular Weight
344.400000
Exact Mass
344.198759
InChI
InChI=1S/C21H28O4/c1-14-4-9-20-13-21(20,18(23)24-3)10-6-16(22)17(20)19(14,2)8-5-15-7-11-25-12-15/h6-7,10-12,14,16-17,22H,4-5,8-9,13H2,1-3H3/t14-,16+,17-,19+,20+,21+/m1/s1
InChIKey
SMHNYOMQXSRPAD-OWHLRFHBSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
93.67
TPSA
59.67

LogP / Solubility

WLOGP
3.74
MLOGP
3.31
XLogP3
4
Consensus LogP
3.68
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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