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CAS 219984-49-3 Revexepride molecular structure lightbox
CAS RN: 219984-49-3

Revexepride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260414 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS219984-49-3
  • Purity/Analytical Methods: >99.0%
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219984-49-3 / 4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide

Standard CAS: 219984-49-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219984-49-3
Multi CAS
No
Molecular Formula
C21H32ClN3O4
Molecular Weight
425.900000
Exact Mass
425.208134
SMILES
CC1(CC2=C(O1)C(=CC(=C2N)Cl)C(=O)NC[C@@H]3CCN(C[C@H]3O)CCCOC)C
InChI
InChI=1S/C21H32ClN3O4/c1-21(2)10-15-18(23)16(22)9-14(19(15)29-21)20(27)24-11-13-5-7-25(12-17(13)26)6-4-8-28-3/h9,13,17,26H,4-8,10-12,23H2,1-3H3,(H,24,27)/t13-,17+/m0/s1
InChIKey
FOUUNSGQVBGYQM-SUMWQHHRSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
113.66
TPSA
97.05

LogP / Solubility

WLOGP
2.08
MLOGP
1.86
XLogP3
2.3
Consensus LogP
2.08
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.84

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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