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CAS 83905-81-1 12-Acetoxyabietic acid molecular structure lightbox
CAS RN: 83905-81-1

12-Acetoxyabietic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260514 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS83905-81-1
  • Purity/Analytical Methods: >99.0%
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83905-81-1 / (1R,4aR,4bR,6S,10aR)-6-acetyloxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

Standard CAS: 83905-81-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83905-81-1
Multi CAS
Yes
Molecular Formula
C22H32O4
Molecular Weight
360.500000
Exact Mass
360.230060
InChI
InChI=1S/C22H32O4/c1-13(2)16-11-15-7-8-19-21(4,9-6-10-22(19,5)20(24)25)17(15)12-18(16)26-14(3)23/h7,11,13,17-19H,6,8-10,12H2,1-5H3,(H,24,25)
InChIKey
FSSCSAJMAPLBRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.73
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
100.47
TPSA
63.6

LogP / Solubility

WLOGP
4.75
MLOGP
4.2
XLogP3
4.1
Consensus LogP
4.35
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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