![CAS 53866-33-4 1,3,5[10]-ESTRATRIENE-2,4-D2-3,17BETA-DIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/53866-33-4.gif)
CAS RN: 53866-33-4
1,3,5[10]-ESTRATRIENE-2,4-D2-3,17BETA-DIOL
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS53866-33-4
- Purity/Analytical Methods: >99.0%
53866-33-4 / 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Basic Information
CAS
53866-33-4
Multi CAS
Yes
Molecular Formula
C18H24O2
Molecular Weight
272.400000
Exact Mass
272.177630
InChI
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1/i3D,10D
InChIKey
VOXZDWNPVJITMN-JXCLBMSPSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.67
H-bond acceptors
2
H-bond donors
2
Molar refractivity
78.73
TPSA
40.46
LogP / Solubility
WLOGP
3.61
MLOGP
3.18
XLogP3
4
Consensus LogP
3.6
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
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)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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