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CAS 390362-53-5 Buxbodine D molecular structure lightbox
CAS RN: 390362-53-5

Buxbodine D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251208 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS390362-53-5
  • Purity/Analytical Methods: >99.0%
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390362-53-5 / N-[1-[6-(dimethylamino)-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]ethyl]acetamide

Standard CAS: 390362-53-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
390362-53-5
Multi CAS
Yes
Molecular Formula
C28H46N2O
Molecular Weight
426.700000
Exact Mass
426.361014
InChI
InChI=1S/C28H46N2O/c1-18(29-19(2)31)20-11-13-26(6)22-10-9-21-24(3,4)23(30(7)8)12-14-27(21)17-28(22,27)16-15-25(20,26)5/h9-10,18,20-23H,11-17H2,1-8H3,(H,29,31)/t18-,20+,21-,22-,23-,25+,26-,27+,28-/m0/s1
InChIKey
ZIOKSILAUNMUGQ-DMEQQSNASA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.89
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
127.54
TPSA
32.34

LogP / Solubility

WLOGP
5.66
MLOGP
5
XLogP3
6.1
Consensus LogP
5.59
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
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)
-1.31

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
10

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