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CAS 910808-12-7 Monohydroxy Netupitant molecular structure lightbox
CAS RN: 910808-12-7

Monohydroxy Netupitant

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250221 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS910808-12-7
  • Purity/Analytical Methods: >99.0%
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910808-12-7 / 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[2-(hydroxymethyl)phenyl]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide

Standard CAS: 910808-12-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
910808-12-7
Multi CAS
No
Molecular Formula
C30F6H32N4O2
Molecular Weight
594.600000
Exact Mass
594.242945
InChI
InChI=1S/C30H32F6N4O2/c1-28(2,20-13-21(29(31,32)33)15-22(14-20)30(34,35)36)27(42)39(4)25-17-37-26(40-11-9-38(3)10-12-40)16-24(25)23-8-6-5-7-19(23)18-41/h5-8,13-17,41H,9-12,18H2,1-4H3
InChIKey
CUGOZHKFGSQBGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
148.19
TPSA
59.91

LogP / Solubility

WLOGP
5.97
MLOGP
5.3
XLogP3
5.5
Consensus LogP
5.59
Log S (ESOL)
-7.21
Class (ESOL)
Insoluble
Log S (Ali)
-8.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.2
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)
-2.11

Drug-likeness / Medicinal Chemistry

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

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