CAS RN: 362-05-0
2-HYDROXYESTRADIOL
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS362-05-0
- Purity/Analytical Methods: >99.0%
362-05-0 / 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,17-triol
Basic Information
CAS
362-05-0
Multi CAS
Yes
Molecular Formula
C18H24O3
Molecular Weight
288.400000
Exact Mass
288.172545
InChI
InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3
InChIKey
DILDHNKDVHLEQB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.67
H-bond acceptors
3
H-bond donors
3
Molar refractivity
80.4
TPSA
60.69
LogP / Solubility
WLOGP
3.31
MLOGP
2.93
XLogP3
3.7
Consensus LogP
3.31
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5.5
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