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CAS 217817-09-9 Curcolonol molecular structure lightbox
CAS RN: 217817-09-9

Curcolonol

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  • Product code: starshine_CAS217817-09-9
  • Purity/Analytical Methods: >99.0%
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217817-09-9 / (4aR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one

Standard CAS: 217817-09-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217817-09-9
Multi CAS
No
Molecular Formula
C15H20O4
Molecular Weight
264.320000
Exact Mass
264.136159
SMILES
CC1=COC2=C1C(=O)[C@H]3[C@](CC[C@H]([C@@]3(C2)C)O)(C)O
InChI
InChI=1S/C15H20O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,10,13,16,18H,4-6H2,1-3H3/t10-,13-,14+,15-/m1/s1
InChIKey
QXEXMTIZXNCRJO-QPKOPYBWSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.67
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.94
TPSA
70.67

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.3
Consensus LogP
1.6
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.92
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)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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