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CAS 33954-34-6 Thalrugosidine molecular structure lightbox
CAS RN: 33954-34-6

Thalrugosidine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250218 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS33954-34-6
  • Purity/Analytical Methods: >99.0%
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33954-34-6 / 10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7(12),8,10,14(36),15,17,24(35),25,27,30,33-dodecaen-15-ol

Standard CAS: 33954-34-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
33954-34-6
Multi CAS
Yes
Molecular Formula
C38H42N2O7
Molecular Weight
638.700000
Exact Mass
638.299202
InChI
InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(44-5)37(45-6)36(26)47-38-34-24(20-32(43-4)35(38)41)13-15-40(2)29(34)18-23-9-12-30(42-3)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1
InChIKey
NVIHKJYGMWNYEP-VMPREFPWSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
24
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
1
Molar refractivity
179.35
TPSA
82.09

LogP / Solubility

WLOGP
6.87
MLOGP
6.1
XLogP3
6
Consensus LogP
6.32
Log S (ESOL)
-8.24
Class (ESOL)
Insoluble
Log S (Ali)
-9.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.74

Drug-likeness / Medicinal Chemistry

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

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