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CAS 393862-19-6 Plucheoside B aglycone molecular structure lightbox
CAS RN: 393862-19-6

Plucheoside B aglycone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260302 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS393862-19-6
  • Purity/Analytical Methods: >99.0%
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393862-19-6 / (1S,2R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

Standard CAS: 393862-19-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
393862-19-6
Multi CAS
Yes
Molecular Formula
C13H22O3
Molecular Weight
226.310000
Exact Mass
226.156895
InChI
InChI=1S/C13H22O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,8,11-12,14-16H,7H2,1-4H3/b6-5+/t8-,11+,12-/m1/s1
InChIKey
HODWUFMHAGVDJY-QANURTJOSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.69
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
63.93
TPSA
60.69

LogP / Solubility

WLOGP
1.39
MLOGP
1.23
XLogP3
0.5
Consensus LogP
1.04
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately 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)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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