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CAS 107724-20-9 Eplerenone molecular structure lightbox
CAS RN: 107724-20-9

Eplerenone

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  • Product code: ICTE0905
  • Purity/Analytical Methods: >98.0%(HPLC)
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107724-20-9 / methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate

SCHEMBL8445849 | AKOS015895219 | AS-13325

Standard CAS: 107724-20-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
107724-20-9
Multi CAS
Yes
Molecular Formula
C24H30O6
Molecular Weight
414.500000
Exact Mass
414.204239
SMILES
C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC
InChI
InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
InChIKey
JUKPWJGBANNWMW-VWBFHTRKSA-N
Synonyms
SCHEMBL8445849 AKOS015895219 AS-13325 methyl (1R,2S,9R,11S,14R,15S)-2,15-dimethyl-5,5'-dioxo-spiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-tetrahydrofuran]-9-carboxylate

Physical Properties

Physical Description
Solid
Appearance
White to off-white crystalline powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.79
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
105.15
TPSA
82.2

LogP / Solubility

WLOGP
3.12
MLOGP
2.78
XLogP3
1.4
Consensus LogP
2.43
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
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
Yes
Log Kp (skin permeation)
-3.03

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
10

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal] H317 (25%): May cause an allergic skin reaction [Warning Sensitization, Skin] H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation] H361 (25%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P333+P317, P362+P364, P405, and P501

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