CAS RN: 1703748-89-3
Fosnetupitant
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260221 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1703748-89-3
- Purity/Analytical Methods: >99.0%
1703748-89-3 / [4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-1-methylpiperazin-1-ium-1-yl]methyl hydrogen phosphate
Basic Information
CAS
1703748-89-3
Multi CAS
No
Molecular Formula
C31H35F6N4O5P
Molecular Weight
688.600000
Exact Mass
688.224926
SMILES
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC[N+](CC4)(C)COP(=O)(O)[O-]
InChI
InChI=1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)
InChIKey
HZIYEEMJNBKMJH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
18
Fraction Csp3
0.42
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
161.2
TPSA
106.03
LogP / Solubility
WLOGP
5.74
MLOGP
5.11
XLogP3
5
Consensus LogP
5.28
Log S (ESOL)
-7.48
Class (ESOL)
Insoluble
Log S (Ali)
-9.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.86
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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