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CAS 22733-60-4 Siccanin molecular structure lightbox
CAS RN: 22733-60-4

Siccanin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250510 500μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS22733-60-4
  • Purity/Analytical Methods: >99.0%
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22733-60-4 / (1S,4R,12S,15S,20S)-8,12,16,16-tetramethyl-3,11-dioxapentacyclo[10.7.1.01,15.04,20.05,10]icosa-5,7,9-trien-6-ol

Standard CAS: 22733-60-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22733-60-4
Multi CAS
No
Molecular Formula
C22H30O3
Molecular Weight
342.500000
Exact Mass
342.219495
SMILES
CC1=CC(=C2[C@H]3[C@H]4[C@](CC[C@@H]5[C@]4(CCCC5(C)C)CO3)(OC2=C1)C)O
InChI
InChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3/t16-,18-,19-,21-,22-/m0/s1
InChIKey
UGGAILYEBCSZIV-ITJSPEIASA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.73
H-bond acceptors
3
H-bond donors
1
Molar refractivity
96.85
TPSA
38.69

LogP / Solubility

WLOGP
5.15
MLOGP
4.55
XLogP3
4.9
Consensus LogP
4.87
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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