![CAS 566-76-7 1,3,5[10]-ESTRATRIENE-3,16ALPHA-DIOL-17-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/566-76-7.gif)
CAS RN: 566-76-7
1,3,5[10]-ESTRATRIENE-3,16ALPHA-DIOL-17-ONE
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS566-76-7
- Purity/Analytical Methods: >99.0%
566-76-7 / (8R,9S,13S,14S)-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Basic Information
CAS
566-76-7
Multi CAS
Yes
Molecular Formula
C18H22O3
Molecular Weight
286.400000
Exact Mass
286.156895
InChI
InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16?,18+/m1/s1
InChIKey
WPOCIZJTELRQMF-DIQFNYNJSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.61
H-bond acceptors
3
H-bond donors
2
Molar refractivity
79.12
TPSA
57.53
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
2.6
Consensus LogP
2.62
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly 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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5
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