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CAS 466-24-0 benzoylaconine molecular structure lightbox
CAS RN: 466-24-0

benzoylaconine

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6 package records0 with current stock1 grade group
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Batchno.20250710 100mg Out of stock Inquiry
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  • Product code: starshine_CAS466-24-0
  • Purity/Analytical Methods: >99.0%
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466-24-0 / [11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Standard CAS: 466-24-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
466-24-0
Multi CAS
Yes
Molecular Formula
C32H45NO10
Molecular Weight
603.700000
Exact Mass
603.304347
InChI
InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3
InChIKey
DHJXZSFKLJCHLH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.78
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
4
Molar refractivity
150.92
TPSA
147.38

LogP / Solubility

WLOGP
0.08
MLOGP
0.12
XLogP3
-0.3
Consensus LogP
-0.03
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.35

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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