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CAS 125164-55-8 Rosthornin A molecular structure lightbox
CAS RN: 125164-55-8

Rosthornin A

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Batchno.20260105 1mg Out of stock Inquiry
Batchno.20250916 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS125164-55-8
  • Purity/Analytical Methods: >99.0%
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125164-55-8 / [(1R,4S,5R,9R,10S,11S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Standard CAS: 125164-55-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125164-55-8
Multi CAS
No
Molecular Formula
C22H32O5
Molecular Weight
376.500000
Exact Mass
376.224974
SMILES
CC(=O)O[C@H]1C[C@@]2(C[C@]3([C@@H]1[C@@]4(CCC[C@@]([C@H]4CC3)(C)CO)C)C(=O)C2=C)O
InChI
InChI=1S/C22H32O5/c1-13-18(25)21-9-6-16-19(3,12-23)7-5-8-20(16,4)17(21)15(27-14(2)24)10-22(13,26)11-21/h15-17,23,26H,1,5-12H2,2-4H3/t15-,16+,17-,19-,20+,21+,22-/m0/s1
InChIKey
PYPRWTSCIQSVKE-WCYDGLNHSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
99.68
TPSA
83.83

LogP / Solubility

WLOGP
2.78
MLOGP
2.47
XLogP3
2.6
Consensus LogP
2.62
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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
Yes
Log Kp (skin permeation)
-3.04

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
9.5

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