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CAS 1254-85-9 cedrelone molecular structure lightbox
CAS RN: 1254-85-9

cedrelone

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  • Product code: starshine_CAS1254-85-9
  • Purity/Analytical Methods: >99.0%
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1254-85-9 / (1R,2R,4R,6S,7S,10R,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione

Standard CAS: 1254-85-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1254-85-9
Multi CAS
No
Molecular Formula
C26H30O5
Molecular Weight
422.500000
Exact Mass
422.209324
SMILES
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C(C4=C(C(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=COC=C6)C)O)(C)C)C
InChI
InChI=1S/C26H30O5/c1-22(2)17(27)7-9-23(3)16-6-10-24(4)15(14-8-11-30-13-14)12-18-26(24,31-18)25(16,5)21(29)19(28)20(22)23/h7-9,11,13,15-16,18,28H,6,10,12H2,1-5H3/t15-,16+,18+,23+,24-,25-,26+/m0/s1
InChIKey
OQMUOVSEPOBWMK-BWLMZZBKSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
113.3
TPSA
80.04

LogP / Solubility

WLOGP
4.89
MLOGP
4.33
XLogP3
3.7
Consensus LogP
4.31
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.59
Class (SILICOS-IT)
Insoluble

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)
-1.82

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
8.5

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