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CAS 1448667-05-7 Alpiniaterpene A molecular structure lightbox
CAS RN: 1448667-05-7

Alpiniaterpene A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260511 1mg / 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1448667-05-7
  • Purity/Analytical Methods: >99.0%
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1448667-05-7 / (2R)-2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid

Standard CAS: 1448667-05-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1448667-05-7
Multi CAS
No
Molecular Formula
C16H22O4
Molecular Weight
278.340000
Exact Mass
278.151809
SMILES
C[C@H]([C@@H]1CCC(=C)[C@@H]2[C@@H]1C=C(CC2)C(=O)OC)C(=O)O
InChI
InChI=1S/C16H22O4/c1-9-4-6-13(10(2)15(17)18)14-8-11(16(19)20-3)5-7-12(9)14/h8,10,12-14H,1,4-7H2,2-3H3,(H,17,18)/t10-,12-,13+,14+/m1/s1
InChIKey
QSWDROZZIFWYRS-ZZVYKPCYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.98
TPSA
63.6

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
2.7
Consensus LogP
2.66
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

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
3.5

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