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CAS 8030-53-3 Novagib molecular structure lightbox
CAS RN: 8030-53-3

Novagib

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Batchno.20250615 25mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS8030-53-3
  • Purity/Analytical Methods: >99.0%
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8030-53-3 / (1R,2R,5S,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid;(1R,2R,5S,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

Standard CAS: 8030-53-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
8030-53-3
Multi CAS
Yes
Molecular Formula
C38H46O10
Molecular Weight
662.800000
Exact Mass
662.309098
InChI
InChI=1S/C19H24O5.C19H22O5/c2*1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22);5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t2*10-,11+,12-,13+,14+,17+,18-,19+/m00/s1
InChIKey
VLCYCUFDXXZIOY-ZFGAUFRASA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Fraction Csp3
0.74
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
4
Molar refractivity
167.52
TPSA
167.66

LogP / Solubility

WLOGP
4.05
MLOGP
3.62
XLogP3
4.05
Consensus LogP
3.91
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.57
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)
-3.89

Drug-likeness / Medicinal Chemistry

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

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