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CAS 55303-92-9 vermixocin A molecular structure lightbox
CAS RN: 55303-92-9

vermixocin A

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Batchno.20260309 1mg In stock Shanghai Inquiry
  • Product code: starshine_CAS55303-92-9
  • Purity/Analytical Methods: >99.0%
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55303-92-9 / 6-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one

Standard CAS: 55303-92-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55303-92-9
Multi CAS
Yes
Molecular Formula
C21H24O6
Molecular Weight
372.400000
Exact Mass
372.157288
InChI
InChI=1S/C21H24O6/c1-11(2)7-15(22)14-5-6-17-18(20(14)25-4)21(24)26-10-13-8-12(3)9-16(23)19(13)27-17/h5-6,8-9,11,15,22-23H,7,10H2,1-4H3/t15-/m0/s1
InChIKey
UOWGLBYIKHMCIS-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
99.45
TPSA
85.22

LogP / Solubility

WLOGP
4.25
MLOGP
3.76
XLogP3
3.7
Consensus LogP
3.9
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.09
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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