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CAS 104012-37-5 Tussilagone molecular structure lightbox
CAS RN: 104012-37-5

Tussilagone

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251006 100mg Out of stock Inquiry
Batchno.20260211 25mg In stock Shanghai Inquiry
Batchno.20250410 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS104012-37-5
  • Purity/Analytical Methods: >99.0%
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104012-37-5 / [(1S,3aR,5R,7S,7aS)-1-[(1R)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate

Farfaratin | RefChem:921466 | SCHEMBL29148186

Standard CAS: 104012-37-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104012-37-5
Multi CAS
Yes
Molecular Formula
C23H34O5
Molecular Weight
390.500000
Exact Mass
390.240624
SMILES
CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@@H](C)OC(=O)C)C(C)C)/C
InChI
InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17+,18+,20-,22+,23+/m1/s1
InChIKey
CFUPNMDNSQIWBB-UUVDBSHOSA-N
Synonyms
Farfaratin RefChem:921466 SCHEMBL29148186

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.7
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
107.34
TPSA
69.67

LogP / Solubility

WLOGP
4.26
MLOGP
3.77
XLogP3
4.1
Consensus LogP
4.04
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.45
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
Yes
Log Kp (skin permeation)
-2.08

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
5.5

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