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CAS 80-78-4 SOLANIDINE molecular structure lightbox
CAS RN: 80-78-4

SOLANIDINE

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2 package records0 with current stock1 grade group
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Batchno.20250608 1mg Out of stock Inquiry
Batchno.20260125 5mg Out of stock Inquiry
  • Product code: starshine_CAS80-78-4
  • Purity/Analytical Methods: >99.0%
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80-78-4 / (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol

Standard CAS: 80-78-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
80-78-4
Multi CAS
Yes
Molecular Formula
C27H43NO
Molecular Weight
397.600000
Exact Mass
397.334465
InChI
InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1
InChIKey
JVKYZPBMZPJNAJ-OQFNDJACSA-N

Physical Properties

Melting Point
218.5 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.93
H-bond acceptors
2
H-bond donors
1
Molar refractivity
118.43
TPSA
23.47

LogP / Solubility

WLOGP
5.66
MLOGP
5
XLogP3
6.1
Consensus LogP
5.59
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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