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CAS 84573-16-0 ROCAGLAMIDE molecular structure lightbox
CAS RN: 84573-16-0

ROCAGLAMIDE

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250718 1mg In stock Shanghai Inquiry
Batchno.20260605 1mg In stock Shanghai Inquiry
Batchno.20260124 200μg In stock Shanghai, Shandong Inquiry
Batchno.20260602 5mg Out of stock Inquiry
  • Product code: starshine_CAS84573-16-0
  • Purity/Analytical Methods: >99.0%
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84573-16-0 / (1R,2R,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

Standard CAS: 84573-16-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
84573-16-0
Multi CAS
Yes
Molecular Formula
C29H31NO7
Molecular Weight
505.600000
Exact Mass
505.210052
InChI
InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
InChIKey
DAPAQENNNINUPW-IDAMAFBJSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.34
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
136.12
TPSA
97.69

LogP / Solubility

WLOGP
3.05
MLOGP
2.72
XLogP3
2.8
Consensus LogP
2.86
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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