CAS RN: 438-67-5
Estrone 3-sulfate sodium salt
Product Availability
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8 package records8 with current stock2 grade groups
- Product code: starshine_CAS438-67-5
- Purity/Analytical Methods: >99.0%
438-67-5 / sodium [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate
Basic Information
CAS
438-67-5
Multi CAS
Yes
Molecular Formula
C18H21NAO5S
Molecular Weight
372.400000
Exact Mass
372.100739
InChI
InChI=1S/C18H22O5S.Na/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);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1
InChIKey
VUCAHVBMSFIGAI-ZFINNJDLSA-M
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
86.39
TPSA
83.5
LogP / Solubility
WLOGP
-0.05
MLOGP
-0.02
XLogP3
-0.05
Consensus LogP
-0.04
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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
No
Log Kp (skin permeation)
-5.02
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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