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CAS 306288-04-0 AVE 0991 (sodiuM salt) molecular structure lightbox
CAS RN: 306288-04-0

AVE 0991 (sodiuM salt)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260131 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS306288-04-0
  • Purity/Analytical Methods: >99.0%
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306288-04-0 / sodium ethylcarbamoyl-[3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylazanide

Standard CAS: 306288-04-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
306288-04-0
Multi CAS
Yes
Molecular Formula
C29H31N4NAO5S2
Molecular Weight
602.700000
Exact Mass
602.163357
InChI
InChI=1S/C29H32N4O5S2.Na/c1-5-30-29(35)32-40(36,37)28-24(16-23(39-28)15-19(2)3)21-13-11-20(12-14-21)17-33-25(18-34)27(38-4)31-26(33)22-9-7-6-8-10-22;/h6-14,16,18-19H,5,15,17H2,1-4H3,(H2,30,32,35);/q;+1/p-1
InChIKey
GABSTAFOMFJFOI-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
22
Fraction Csp3
0.28
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
1
Molar refractivity
156.62
TPSA
121.46

LogP / Solubility

WLOGP
3.14
MLOGP
2.81
XLogP3
3.14
Consensus LogP
3.03
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.51
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)
-4.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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