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CAS 121927-71-7 rosmanol quinone molecular structure lightbox
CAS RN: 121927-71-7

rosmanol quinone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250209 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS121927-71-7
  • Purity/Analytical Methods: >99.0%
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121927-71-7 / 8-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione

Standard CAS: 121927-71-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121927-71-7
Multi CAS
No
Molecular Formula
C20H24O5
Molecular Weight
344.400000
Exact Mass
344.162374
SMILES
CC(C)C1=CC2=C(C(=O)C1=O)C34CCCC(C3C(C2O)OC4=O)(C)C
InChI
InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,22H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1
InChIKey
IQNNDXVLTVLXLJ-FORWCCJISA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.65
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.4
TPSA
80.67

LogP / Solubility

WLOGP
2.13
MLOGP
1.89
XLogP3
2.1
Consensus LogP
2.04
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
7

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