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CAS 17692-51-2 METERGOLINE molecular structure lightbox
CAS RN: 17692-51-2

METERGOLINE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260126 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS17692-51-2
  • Purity/Analytical Methods: >99.0%
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17692-51-2 / benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate

Standard CAS: 17692-51-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17692-51-2
Multi CAS
No
Molecular Formula
C25H29N3O2
Molecular Weight
403.500000
Exact Mass
403.225977
SMILES
CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1
InChIKey
WZHJKEUHNJHDLS-QTGUNEKASA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
118.52
TPSA
46.5

LogP / Solubility

WLOGP
4.06
MLOGP
3.6
XLogP3
3.8
Consensus LogP
3.82
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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