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CAS 130-01-8 SENECIONINE molecular structure lightbox
CAS RN: 130-01-8

SENECIONINE

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7 package records5 with current stock2 grade groups
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Batchno.20260311 1mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS130-01-8
  • Purity/Analytical Methods: >99.0%
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130-01-8 / (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

Standard CAS: 130-01-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
130-01-8
Multi CAS
No
Molecular Formula
C18H25NO5
Molecular Weight
335.400000
Exact Mass
335.173273
SMILES
C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
InChI
InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
InChIKey
HKODIGSRFALUTA-JTLQZVBZSA-N

Physical Properties

Melting Point
236 °C
Physical Description
Solid; [Merck Index] White powder
Appearance
Plates
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.67
H-bond acceptors
6
H-bond donors
1
Molar refractivity
87.06
TPSA
76.07

LogP / Solubility

WLOGP
1.19
MLOGP
1.07
XLogP3
1.1
Consensus LogP
1.12
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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