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CAS 35470-53-2 6-METHYL-ERGOLINE-8-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 35470-53-2

6-METHYL-ERGOLINE-8-CARBOXYLIC ACID METHYL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251205 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS35470-53-2
  • Purity/Analytical Methods: >99.0%
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35470-53-2 / methyl (6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate

Standard CAS: 35470-53-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
35470-53-2
Multi CAS
Yes
Molecular Formula
C17H20N2O2
Molecular Weight
284.350000
Exact Mass
284.152478
InChI
InChI=1S/C17H20N2O2/c1-19-9-11(17(20)21-2)6-13-12-4-3-5-14-16(12)10(8-18-14)7-15(13)19/h3-5,8,11,13,15,18H,6-7,9H2,1-2H3/t11-,13?,15-/m1/s1
InChIKey
OSKZYLPFYNARRX-IMORHIPNSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.28
TPSA
45.33

LogP / Solubility

WLOGP
2.3
MLOGP
2.03
XLogP3
2.2
Consensus LogP
2.18
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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