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CAS 472-30-0 Masticadielic acid molecular structure lightbox
CAS RN: 472-30-0

Masticadielic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251107 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS472-30-0
  • Purity/Analytical Methods: >99.0%
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472-30-0 / (E,6S)-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

Standard CAS: 472-30-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
472-30-0
Multi CAS
Yes
Molecular Formula
C30H48O3
Molecular Weight
456.700000
Exact Mass
456.360345
InChI
InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,22-,24-,25-,28+,29-,30+/m0/s1
InChIKey
UILQHUKSFUOOLH-CTKGHJIASA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
134.77
TPSA
57.53

LogP / Solubility

WLOGP
7.4
MLOGP
6.54
XLogP3
7.9
Consensus LogP
7.28
Log S (ESOL)
-7
Class (ESOL)
Insoluble
Log S (Ali)
-8.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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