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CAS 80508-42-5 Tenacigenin B molecular structure lightbox
CAS RN: 80508-42-5

Tenacigenin B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251022 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS80508-42-5
  • Purity/Analytical Methods: >99.0%
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80508-42-5 / 1-[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-8,9,14-trihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethanone

Standard CAS: 80508-42-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80508-42-5
Multi CAS
Yes
Molecular Formula
C21H32O5
Molecular Weight
364.500000
Exact Mass
364.224974
InChI
InChI=1S/C21H32O5/c1-11(22)14-6-9-21-19(14,3)17(25)15(24)16-18(2)7-5-13(23)10-12(18)4-8-20(16,21)26-21/h12-17,23-25H,4-10H2,1-3H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21+/m0/s1
InChIKey
FWXVLSDGEDMLQU-APDNMBNPSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.95
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
94.25
TPSA
90.29

LogP / Solubility

WLOGP
1.81
MLOGP
1.61
XLogP3
0.9
Consensus LogP
1.44
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly 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)
-3.66

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
10

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