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CAS 62499-71-2 4-[2-(1,3-Benzodioxol-5-yl)-1-methylethyl]-4,5-dimethoxy-2-(2-propenyl)-2,5-cyclohexadien-1-one molecular structure lightbox
CAS RN: 62499-71-2

4-[2-(1,3-Benzodioxol-5-yl)-1-methylethyl]-4,5-dimethoxy-2-(2-propenyl)-2,5-cyclohexadien-1-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251124 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS62499-71-2
  • Purity/Analytical Methods: >99.0%
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62499-71-2 / (4S)-4-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one

Standard CAS: 62499-71-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
62499-71-2
Multi CAS
Yes
Molecular Formula
C21H24O5
Molecular Weight
356.400000
Exact Mass
356.162374
InChI
InChI=1S/C21H24O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-8,10-12,14H,1,6,9,13H2,2-4H3
InChIKey
SMOHLDSEWHACKE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
98.17
TPSA
53.99

LogP / Solubility

WLOGP
3.59
MLOGP
3.18
XLogP3
3.7
Consensus LogP
3.49
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
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
Yes
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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