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CAS 51596-11-3 MILBEMECTIN A4 molecular structure lightbox
CAS RN: 51596-11-3

MILBEMECTIN A4

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260128 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS51596-11-3
  • Purity/Analytical Methods: >99.0%
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51596-11-3 / (1R,4S,6R,8R,10E,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

Standard CAS: 51596-11-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51596-11-3
Multi CAS
Yes
Molecular Formula
C32H46O7
Molecular Weight
542.700000
Exact Mass
542.324354
InChI
InChI=1S/C32H46O7/c1-6-27-21(4)12-13-31(39-27)17-25-16-24(38-31)11-10-20(3)14-19(2)8-7-9-23-18-36-29-28(33)22(5)15-26(30(34)37-25)32(23,29)35/h7-10,15,19,21,24-29,33,35H,6,11-14,16-18H2,1-5H3/b8-7+,20-10+,23-9+/t19-,21-,24+,25-,26-,27+,28+,29+,31+,32+/m0/s1
InChIKey
VOZIAWLUULBIPN-LRBNAKOISA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.72
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
2
Molar refractivity
147.6
TPSA
94.45

LogP / Solubility

WLOGP
4.92
MLOGP
4.37
XLogP3
3.6
Consensus LogP
4.3
Log S (ESOL)
-6.24
Class (ESOL)
Insoluble
Log S (Ali)
-7.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.39
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)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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