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CAS 910808-11-6 Netupitant N-Oxide molecular structure lightbox
CAS RN: 910808-11-6

Netupitant N-Oxide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260125 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS910808-11-6
  • Purity/Analytical Methods: >99.0%
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910808-11-6 / 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-(2-methylphenyl)-3-pyridinyl]propanamide

Standard CAS: 910808-11-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
910808-11-6
Multi CAS
No
Molecular Formula
C30F6H32N4O2
Molecular Weight
594.600000
Exact Mass
594.242945
InChI
InChI=1S/C30H32F6N4O2/c1-19-8-6-7-9-23(19)24-17-26(39-10-12-40(5,42)13-11-39)37-18-25(24)38(4)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
InChIKey
FKUOVQVMCOPBJS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
148.79
TPSA
59.5

LogP / Solubility

WLOGP
6.8
MLOGP
6.03
XLogP3
6.2
Consensus LogP
6.34
Log S (ESOL)
-7.8
Class (ESOL)
Insoluble
Log S (Ali)
-9.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.52

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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