CAS RN: 113626-22-5
Metasequoic acid A
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260331 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS113626-22-5
- Purity/Analytical Methods: >99.0%
113626-22-5 / (E)-5-[(1aR,3aR,4S,7aS,7bS)-3a,7b-dimethyl-5-methylidene-1,1a,2,3,4,6,7,7a-octahydrocyclopropa[a]naphthalen-4-yl]-3-methylpent-2-enoic acid
Metasequoic acid A | MFCD28100670 | (E)-5-(3a,7b-dimethyl-5-methylene-1,1a,2,3,4,6,7,7a-octahydrocyclopropa[a]naphthalen-4-yl)-3-methyl-pent-2-enoic acid
Basic Information
CAS
113626-22-5
Multi CAS
Yes
Molecular Formula
C20H30O2
Molecular Weight
302.500000
Exact Mass
302.224580
SMILES
C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CC[C@H]3[C@@]2(C3)C)C
InChI
InChI=1S/C20H30O2/c1-13(11-18(21)22)5-7-16-14(2)6-8-17-19(16,3)10-9-15-12-20(15,17)4/h11,15-17H,2,5-10,12H2,1,3-4H3,(H,21,22)/b13-11+
InChIKey
PCLDEDSUWNZZDJ-ACCUITESSA-N
Synonyms
Metasequoic acid A
MFCD28100670
(E)-5-(3a,7b-dimethyl-5-methylene-1,1a,2,3,4,6,7,7a-octahydrocyclopropa[a]naphthalen-4-yl)-3-methyl-pent-2-enoic acid
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
89.54
TPSA
37.3
LogP / Solubility
WLOGP
5.21
MLOGP
4.59
XLogP3
5.8
Consensus LogP
5.2
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.43
Class (SILICOS-IT)
Insoluble
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)
-0.87
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
5
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