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CAS 1021950-14-0 Juncutol molecular structure lightbox
CAS RN: 1021950-14-0

Juncutol

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Batchno.20250328 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1021950-14-0
  • Purity/Analytical Methods: >99.0%
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1021950-14-0 / 4,9,15-trimethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene-3,10-diol

Juncutol | 4,9,15-trimethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene-3,10-diol | 4,9,15-trimethyltetracyclo(10.2.1.05,14.08,13)pentadeca-1,3,5(14),8(13),9,11-hexaene-3,10-diol

Standard CAS: 1021950-14-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1021950-14-0
Multi CAS
No
Molecular Formula
C18H18O2
Molecular Weight
266.300000
Exact Mass
266.130680
SMILES
CC1C2=CC(=C(C3=C2C4=C(CC3)C(=C(C=C14)O)C)C)O
InChI
InChI=1S/C18H18O2/c1-8-13-6-15(19)9(2)11-4-5-12-10(3)16(20)7-14(8)18(12)17(11)13/h6-8,19-20H,4-5H2,1-3H3
InChIKey
WMFIUAIMRLTGGU-UHFFFAOYSA-N
Synonyms
Juncutol 4,9,15-trimethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene-3,10-diol 4,9,15-trimethyltetracyclo(10.2.1.05,14.08,13)pentadeca-1,3,5(14),8(13),9,11-hexaene-3,10-diol RefChem:150643 orb1681016

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
2
Molar refractivity
79.61
TPSA
40.46

LogP / Solubility

WLOGP
3.95
MLOGP
3.48
XLogP3
4.2
Consensus LogP
3.88
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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