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CAS 125-10-0 Prednisone 21-acetate molecular structure lightbox
CAS RN: 125-10-0

Prednisone 21-acetate

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  • Product code: starshine_CAS125-10-0
  • Purity/Analytical Methods: >99.0%
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125-10-0 / [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Standard CAS: 125-10-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
125-10-0
Multi CAS
No
Molecular Formula
C23H28O6
Molecular Weight
400.500000
Exact Mass
400.188589
SMILES
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)O
InChI
InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
InChIKey
MOVRKLZUVNCBIP-RFZYENFJSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
103.6
TPSA
97.74

LogP / Solubility

WLOGP
2.34
MLOGP
2.08
XLogP3
1.5
Consensus LogP
1.97
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly 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)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H361 (83.3%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H373 (50%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P318, P319, P330, P337+P317, P403+P233, P405, and P501

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