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CAS 4029-69-0 3-O-Acetylbufotalin molecular structure lightbox
CAS RN: 4029-69-0

3-O-Acetylbufotalin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251217 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS4029-69-0
  • Purity/Analytical Methods: >99.0%
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4029-69-0 / [16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

Standard CAS: 4029-69-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4029-69-0
Multi CAS
Yes
Molecular Formula
C28H38O7
Molecular Weight
486.600000
Exact Mass
486.261754
InChI
InChI=1S/C28H38O7/c1-16(29)34-20-9-11-26(3)19(13-20)6-7-22-21(26)10-12-27(4)25(18-5-8-24(31)33-15-18)23(35-17(2)30)14-28(22,27)32/h5,8,15,19-23,25,32H,6-7,9-14H2,1-4H3
InChIKey
NHHVQEFHQTULER-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
127.4
TPSA
103.04

LogP / Solubility

WLOGP
4.35
MLOGP
3.87
XLogP3
3.1
Consensus LogP
3.77
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.8
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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