CAS RN: 285979-80-8
ESTRONE-2,4,16,16-D4 3-SULFATE
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS285979-80-8
- Purity/Analytical Methods: >99.0%
285979-80-8 / (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) hydrogen sulfate
Basic Information
CAS
285979-80-8
Multi CAS
No
Molecular Formula
C18H22O5S
Molecular Weight
350.400000
Exact Mass
350.118795
SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
InChI
InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)
InChIKey
JKKFKPJIXZFSSB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
88.24
TPSA
80.67
LogP / Solubility
WLOGP
3.29
MLOGP
2.92
XLogP3
2.5
Consensus LogP
2.9
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
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
Yes
Log Kp (skin permeation)
-2.52
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
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