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CAS 6812-81-3 roburic acid molecular structure lightbox
CAS RN: 6812-81-3

roburic acid

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7 package records4 with current stock1 grade group
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Batchno.20260414 100mg Out of stock Inquiry
Batchno.20251224 10mg In stock Shanghai Inquiry
Batchno.20250204 1mg In stock Shanghai Inquiry
Batchno.20250717 250mg Out of stock Inquiry
Batchno.20260109 2mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS6812-81-3
  • Purity/Analytical Methods: >99.0%
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6812-81-3 / 3-(1,4a,4b,6a,9,10-hexamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl)propanoic acid

Standard CAS: 6812-81-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6812-81-3
Multi CAS
Yes
Molecular Formula
C30H48O2
Molecular Weight
440.700000
Exact Mass
440.365431
InChI
InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)
InChIKey
RPPYCVULPFKBOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
133.31
TPSA
37.3

LogP / Solubility

WLOGP
8.28
MLOGP
7.32
XLogP3
9.1
Consensus LogP
8.23
Log S (ESOL)
-7.53
Class (ESOL)
Insoluble
Log S (Ali)
-9.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.88
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)
0.47

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
7.5

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