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CAS 1454885-45-0 SP-8356 molecular structure lightbox
CAS RN: 1454885-45-0

SP-8356

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260422 1mg / 5mg / 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1454885-45-0
  • Purity/Analytical Methods: >99.0%
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1454885-45-0 / (1S,5R)-4-[(E)-2-(3,4-dihydroxy-5-methoxyphenyl)ethenyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

Standard CAS: 1454885-45-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1454885-45-0
Multi CAS
No
Molecular Formula
C18H20O4
Molecular Weight
300.300000
Exact Mass
300.136159
SMILES
CC1([C@H]2C[C@@H]1C(=O)C=C2/C=C/C3=CC(=C(C(=C3)OC)O)O)C
InChI
InChI=1S/C18H20O4/c1-18(2)12-9-13(18)14(19)8-11(12)5-4-10-6-15(20)17(21)16(7-10)22-3/h4-8,12-13,20-21H,9H2,1-3H3/b5-4+/t12-,13+/m0/s1
InChIKey
ITCSXIQQWJYZHT-QITAHTHBSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.39
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
83.83
TPSA
66.76

LogP / Solubility

WLOGP
3.29
MLOGP
2.91
XLogP3
2.8
Consensus LogP
3
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6

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