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CAS 22550-15-8 (8S)-1,2,3,4,8,9-Hexahydro-4,4,8-trimethylphenanthro[3,2-b]furan-7,11-dione molecular structure lightbox
CAS RN: 22550-15-8

(8S)-1,2,3,4,8,9-Hexahydro-4,4,8-trimethylphenanthro[3,2-b]furan-7,11-dione

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  • Product code: starshine_CAS22550-15-8
  • Purity/Analytical Methods: >99.0%
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22550-15-8 / 4,4,8-trimethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione

Standard CAS: 22550-15-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22550-15-8
Multi CAS
No
Molecular Formula
C19H20O3
Molecular Weight
296.400000
Exact Mass
296.141245
SMILES
CC1COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(C)C
InChI
InChI=1S/C19H20O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKey
VUIHARLRBGHPEA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.47
H-bond acceptors
3
Molar refractivity
83.21
TPSA
43.37

LogP / Solubility

WLOGP
3.6
MLOGP
3.18
XLogP3
4.3
Consensus LogP
3.69
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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