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CAS 120061-96-3 Shizukanolide F molecular structure lightbox
CAS RN: 120061-96-3

Shizukanolide F

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250228 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS120061-96-3
  • Purity/Analytical Methods: >99.0%
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120061-96-3 / (1S,9S,10R,12S,13R)-4,13-bis(hydroxymethyl)-9-methyl-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one

VEA06196

Standard CAS: 120061-96-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120061-96-3
Multi CAS
Yes
Molecular Formula
C15H18O4
Molecular Weight
262.300000
Exact Mass
262.120509
SMILES
C[C@@]12C=C3C(=C(C(=O)O3)CO)C[C@H]1[C@@H]([C@@H]4[C@H]2C4)CO
InChI
InChI=1S/C15H18O4/c1-15-4-13-8(10(6-17)14(18)19-13)3-12(15)9(5-16)7-2-11(7)15/h4,7,9,11-12,16-17H,2-3,5-6H2,1H3/t7-,9-,11-,12+,15+/m1/s1
InChIKey
ULWLTEZXDAFDPV-DIZHWTHNSA-N
Synonyms
VEA06196

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.67
TPSA
66.76

LogP / Solubility

WLOGP
1
MLOGP
0.89
XLogP3
1.1
Consensus LogP
1
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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