CAS RN: 350820-06-3
17ALPHA-ETHYNYLESTRADIOL-2,4,16,16-D4
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS350820-06-3
- Purity/Analytical Methods: >99.0%
350820-06-3 / (8R,9S,13S,14S,17R)-2,4,16,16-tetradeuterio-17-ethynyl-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-diol
Basic Information
CAS
350820-06-3
Multi CAS
Yes
Molecular Formula
C20H24O2
Molecular Weight
300.400000
Exact Mass
300.202737
InChI
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1/i5D,11D2,12D
InChIKey
BFPYWIDHMRZLRN-LJEVPYBISA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
86.51
TPSA
40.46
LogP / Solubility
WLOGP
3.61
MLOGP
3.19
XLogP3
3.7
Consensus LogP
3.5
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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