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CAS 88979-61-7 BAFILOMYCIN C1 molecular structure lightbox
CAS RN: 88979-61-7

BAFILOMYCIN C1

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250922 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS88979-61-7
  • Purity/Analytical Methods: >99.0%
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88979-61-7 / (E)-4-[(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid

Standard CAS: 88979-61-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
88979-61-7
Multi CAS
Yes
Molecular Formula
C39H60O12
Molecular Weight
720.900000
Exact Mass
720.408477
InChI
InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12+,16-15+,22-13+,23-18+,30-19-
InChIKey
WUDBXVQNMOTFEE-FUGNQFJWSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Fraction Csp3
0.67
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
4
Molar refractivity
190.81
TPSA
178.28

LogP / Solubility

WLOGP
4.88
MLOGP
4.36
XLogP3
6.4
Consensus LogP
5.21
Log S (ESOL)
-6.73
Class (ESOL)
Insoluble
Log S (Ali)
-9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.65

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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