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CAS 98813-13-9 bafilomycin D molecular structure lightbox
CAS RN: 98813-13-9

bafilomycin D

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251019 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS98813-13-9
  • Purity/Analytical Methods: >99.0%
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98813-13-9 / (7R,8S,9S,15S,16R)-16-[(2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

Standard CAS: 98813-13-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
98813-13-9
Multi CAS
Yes
Molecular Formula
C35H56O8
Molecular Weight
604.800000
Exact Mass
604.397519
InChI
InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-16,18-20,23-27,29,31-34,37-39H,17H2,1-11H3/t23-,24-,25+,26+,27-,29-,31+,32-,33-,34+/m0/s1
InChIKey
ZKOTUWJMGBWBEO-NTKKXMPNSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.66
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
3
Molar refractivity
169.87
TPSA
122.52

LogP / Solubility

WLOGP
5.34
MLOGP
4.75
XLogP3
5.8
Consensus LogP
5.3
Log S (ESOL)
-6.29
Class (ESOL)
Insoluble
Log S (Ali)
-8.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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