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CAS 27468-20-8 5,6,7,8-Tetrahydro-3-hydroxy-2-isopropyl-8,8-dimethyl-1,4-phenanthrenedione molecular structure lightbox
CAS RN: 27468-20-8

5,6,7,8-Tetrahydro-3-hydroxy-2-isopropyl-8,8-dimethyl-1,4-phenanthrenedione

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Batch No.PackageAvailabilityInquiry
Batchno.20250617 5mg Out of stock Inquiry
  • Product code: starshine_CAS27468-20-8
  • Purity/Analytical Methods: >99.0%
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27468-20-8 / 1-hydroxy-8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione

Standard CAS: 27468-20-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27468-20-8
Multi CAS
No
Molecular Formula
C19H22O3
Molecular Weight
298.400000
Exact Mass
298.156895
SMILES
CC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O
InChI
InChI=1S/C19H22O3/c1-10(2)14-16(20)12-7-8-13-11(6-5-9-19(13,3)4)15(12)18(22)17(14)21/h7-8,10,20H,5-6,9H2,1-4H3
InChIKey
UPLOJIODCUTBOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.13
TPSA
54.37

LogP / Solubility

WLOGP
3.99
MLOGP
3.52
XLogP3
4.2
Consensus LogP
3.9
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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