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CAS 931395-42-5 Serlopitant molecular structure lightbox
CAS RN: 931395-42-5

Serlopitant

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250612 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS931395-42-5
  • Purity/Analytical Methods: >99.0%
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931395-42-5 / (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

Standard CAS: 931395-42-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
931395-42-5
Multi CAS
Yes
Molecular Formula
C25H47N9O5
Molecular Weight
553.700000
Exact Mass
553.370016
InChI
InChI=1S/C25H47N9O5/c1-6-14(4)19(33-21(36)16(26)9-7-11-30-25(28)29)23(38)32-18(13(2)3)24(39)34-12-8-10-17(34)22(37)31-15(5)20(27)35/h13-19H,6-12,26H2,1-5H3,(H2,27,35)(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKey
ZUJBBVJXXYRPFS-DYKIIFRCSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.76
Rotatable bonds
15
H-bond acceptors
7
H-bond donors
7
Molar refractivity
147.57
TPSA
241.12

LogP / Solubility

WLOGP
-1.98
MLOGP
-1.7
XLogP3
-2.7
Consensus LogP
-2.13
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.5

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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