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CAS 33980-71-1 7-Oxodehydroabietil molecular structure lightbox
CAS RN: 33980-71-1

7-Oxodehydroabietil

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250319 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS33980-71-1
  • Purity/Analytical Methods: >99.0%
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33980-71-1 / (1R,4aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

Standard CAS: 33980-71-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
33980-71-1
Multi CAS
Yes
Molecular Formula
C20H28O2
Molecular Weight
300.400000
Exact Mass
300.208930
InChI
InChI=1S/C20H28O2/c1-13(2)14-6-7-16-15(10-14)17(22)11-18-19(3,12-21)8-5-9-20(16,18)4/h6-7,10,13,18,21H,5,8-9,11-12H2,1-4H3/t18-,19-,20+/m0/s1
InChIKey
PRZSMDYEVUSNJM-SLFFLAALSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
89.36
TPSA
37.3

LogP / Solubility

WLOGP
4.45
MLOGP
3.93
XLogP3
4.6
Consensus LogP
4.33
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-1.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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