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CAS 80510-06-1 GrossaMide molecular structure lightbox
CAS RN: 80510-06-1

GrossaMide

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Batchno.20260317 1mg Out of stock Inquiry
  • Product code: starshine_CAS80510-06-1
  • Purity/Analytical Methods: >99.0%
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80510-06-1 / 2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

Standard CAS: 80510-06-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80510-06-1
Multi CAS
Yes
Molecular Formula
C36H36N2O8
Molecular Weight
624.700000
Exact Mass
624.247166
InChI
InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)
InChIKey
DROXVBRNXCRUHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
24
Fraction Csp3
0.22
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
5
Molar refractivity
172.44
TPSA
146.58

LogP / Solubility

WLOGP
4.77
MLOGP
4.25
XLogP3
4.9
Consensus LogP
4.64
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-8.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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