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CAS 20004-62-0 RESISTOMYCIN molecular structure lightbox
CAS RN: 20004-62-0

RESISTOMYCIN

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Batchno.20250726 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS20004-62-0
  • Purity/Analytical Methods: >99.0%
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20004-62-0 / 6,10,14,19-tetrahydroxy-4,9,9-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),3,5,7,10,13,15,17-octaene-2,12-dione

Standard CAS: 20004-62-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20004-62-0
Multi CAS
No
Molecular Formula
C22H16O6
Molecular Weight
376.400000
Exact Mass
376.094688
SMILES
CC1=CC(=O)C2=C(C3=C4C5=C2C1=C(C=C5C(C(=C4C(=O)C=C3O)O)(C)C)O)O
InChI
InChI=1S/C22H16O6/c1-7-4-9(23)15-18-13(7)10(24)5-8-14(18)19-16(20(15)27)11(25)6-12(26)17(19)21(28)22(8,2)3/h4-6,24-25,27-28H,1-3H3
InChIKey
MJKDGCARCYPVQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.18
H-bond acceptors
6
H-bond donors
4
Molar refractivity
106.7
TPSA
115.06

LogP / Solubility

WLOGP
2.41
MLOGP
2.14
XLogP3
3.6
Consensus LogP
2.72
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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