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CAS 82508-37-0 Deacetylpseudolaric acid A molecular structure lightbox
CAS RN: 82508-37-0

Deacetylpseudolaric acid A

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2 package records0 with current stock2 grade groups
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Batchno.20260122 5mg Out of stock 30 business days Inquiry
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Batchno.20251122 5mg Out of stock Inquiry
  • Product code: starshine_CAS82508-37-0
  • Purity/Analytical Methods: >99.0%
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82508-37-0 / (2E,4E)-5-[(1R,7S,8R,9R)-7-hydroxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid

Standard CAS: 82508-37-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
82508-37-0
Multi CAS
Yes
Molecular Formula
C20H26O5
Molecular Weight
346.400000
Exact Mass
346.178024
InChI
InChI=1S/C20H26O5/c1-13-6-10-19-11-8-15(20(19,24)12-7-13)18(3,25-17(19)23)9-4-5-14(2)16(21)22/h4-6,9,15,24H,7-8,10-12H2,1-3H3,(H,21,22)/b9-4+,14-5+/t15-,18+,19+,20-/m0/s1
InChIKey
MQOMHFMKUJFDBH-SWRVIOJRSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
92.74
TPSA
83.83

LogP / Solubility

WLOGP
3.15
MLOGP
2.79
XLogP3
2.1
Consensus LogP
2.68
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

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
6.5

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