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CAS 36700-45-5 8-SHOGAOL, Analytical reference molecular structure lightbox
CAS RN: 36700-45-5

8-SHOGAOL, Analytical reference

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7 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260125 100mg In stock Shanghai Inquiry
Batchno.20250711 10mg In stock Shanghai Inquiry
Batchno.20251130 1mg In stock Shanghai Inquiry
Batchno.20260410 25mg In stock Shanghai Inquiry
Batchno.20250916 50mg In stock Shanghai Inquiry
Batchno.20250812 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250806 20mg In stock Shanghai Inquiry
  • Product code: LINS889676
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36700-45-5 / (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one

Standard CAS: 36700-45-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36700-45-5
Multi CAS
Yes
Molecular Formula
C19H28O3
Molecular Weight
304.400000
Exact Mass
304.203845
InChI
InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3/b10-9+
InChIKey
LGZSMXJRMTYABD-MDZDMXLPSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90.5
TPSA
46.53

LogP / Solubility

WLOGP
4.82
MLOGP
4.25
XLogP3
4.8
Consensus LogP
4.62
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.96
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
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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