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CAS 5976-61-4 4-HYDROXYESTRADIOL molecular structure lightbox
CAS RN: 5976-61-4

4-HYDROXYESTRADIOL

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250209 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS5976-61-4
  • Purity/Analytical Methods: >99.0%
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5976-61-4 / 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol

Standard CAS: 5976-61-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5976-61-4
Multi CAS
Yes
Molecular Formula
C18H24O3
Molecular Weight
288.400000
Exact Mass
288.172545
InChI
InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1
InChIKey
QOZFCKXEVSGWGS-ZHIYBZGJSA-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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