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CAS 125314-64-9 RO 31-8220 METHANESULFONATE molecular structure lightbox
CAS RN: 125314-64-9

RO 31-8220 METHANESULFONATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251023 10mg / 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS125314-64-9
  • Purity/Analytical Methods: >99.0%
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125314-64-9 / 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate

Standard CAS: 125314-64-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125314-64-9
Multi CAS
No
Molecular Formula
C25H23N5O2S
Molecular Weight
457.500000
Exact Mass
457.157246
SMILES
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N
InChI
InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
InChIKey
DSXXEELGXBCYNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.16
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
133.81
TPSA
105.9

LogP / Solubility

WLOGP
3.72
MLOGP
3.3
XLogP3
3
Consensus LogP
3.34
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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