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CAS 2036-77-3 16α-Methyl-11-oxo Prednisolone molecular structure lightbox
CAS RN: 2036-77-3

16α-Methyl-11-oxo Prednisolone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251220 50mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2036-77-3
  • Purity/Analytical Methods: >99.0%
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2036-77-3 / (8S,9S,10R,13S,14S,16R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione

Standard CAS: 2036-77-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2036-77-3
Multi CAS
No
Molecular Formula
C22H28O5
Molecular Weight
372.500000
Exact Mass
372.193674
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3C(=O)C[C@@]2([C@]1(C(=O)CO)O)C)C
InChI
InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,19-,20+,21+,22+/m1/s1
InChIKey
PIDANAQULIKBQS-VUOZLLHNSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.68
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
98.6
TPSA
91.67

LogP / Solubility

WLOGP
2.01
MLOGP
1.79
XLogP3
1.9
Consensus LogP
1.9
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly 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)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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