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CAS 387-79-1 17ALPHA-HYDROXYPREGNENOLONE molecular structure lightbox
CAS RN: 387-79-1

17ALPHA-HYDROXYPREGNENOLONE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251202 10mg / 50mg / 100mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS387-79-1
  • Purity/Analytical Methods: >99.0%
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387-79-1 / 1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

Standard CAS: 387-79-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
387-79-1
Multi CAS
Yes
Molecular Formula
C21H32O3
Molecular Weight
332.500000
Exact Mass
332.235145
InChI
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
InChIKey
JERGUCIJOXJXHF-TVWVXWENSA-N

Physical Properties

Melting Point
266 - 271 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
93.34
TPSA
57.53

LogP / Solubility

WLOGP
3.63
MLOGP
3.21
XLogP3
3.1
Consensus LogP
3.31
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

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
6.5

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