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CAS 79592-91-9 CRASSICAULINE A molecular structure lightbox
CAS RN: 79592-91-9

CRASSICAULINE A

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Batchno.20260314 1mg / 5mg / 25mg / 50mg Confirm by inquiry Shanghai Inquiry
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  • Product code: starshine_CAS79592-91-9
  • Purity/Analytical Methods: >99.0%
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79592-91-9 / [8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Standard CAS: 79592-91-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
79592-91-9
Multi CAS
Yes
Molecular Formula
C35H49NO10
Molecular Weight
643.800000
Exact Mass
643.335647
InChI
InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1
InChIKey
GAZDXIGXYWVWQX-QVAFJCLZSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
1
Molar refractivity
164.24
TPSA
122.22

LogP / Solubility

WLOGP
2.72
MLOGP
2.44
XLogP3
2.2
Consensus LogP
2.45
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.72

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
10

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