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CAS 200803-37-8 OSIP-486823 molecular structure lightbox
CAS RN: 200803-37-8

OSIP-486823

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260609 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS200803-37-8
  • Purity/Analytical Methods: >99.0%
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200803-37-8 / N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetamide

Standard CAS: 200803-37-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
200803-37-8
Multi CAS
No
Molecular Formula
C29H28FNO4
Molecular Weight
473.500000
Exact Mass
473.200237
SMILES
CC\1=C(C2=C(/C1=C\C3=CC(=C(C(=C3)OC)OC)OC)C=CC(=C2)F)CC(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C29H28FNO4/c1-18-23(12-20-13-26(33-2)29(35-4)27(14-20)34-3)22-11-10-21(30)15-25(22)24(18)16-28(32)31-17-19-8-6-5-7-9-19/h5-15H,16-17H2,1-4H3,(H,31,32)/b23-12-
InChIKey
KATLSKIJHJJAEB-FMCGGJTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
135.87
TPSA
56.79

LogP / Solubility

WLOGP
5.89
MLOGP
5.21
XLogP3
5.5
Consensus LogP
5.53
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.58
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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