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CAS 8067-24-1 Dihydroergotoxine mesylate molecular structure lightbox
CAS RN: 8067-24-1

Dihydroergotoxine mesylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250113 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS8067-24-1
  • Purity/Analytical Methods: >99.0%
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8067-24-1 / (6aR,9R,10aR)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;methanesulfonic acid

Standard CAS: 8067-24-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
8067-24-1
Multi CAS
Yes
Molecular Formula
C20H29N3O5S
Molecular Weight
423.500000
Exact Mass
423.182792
InChI
InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)
InChIKey
YLXBZBPHTNJZQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
4
Molar refractivity
111.43
TPSA
122.73

LogP / Solubility

WLOGP
1.13
MLOGP
1.02
XLogP3
1.13
Consensus LogP
1.09
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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