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CAS 107868-30-4 Exemestane molecular structure lightbox
CAS RN: 107868-30-4

Exemestane

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Batchno.20260527 1ml In stock Inquiry
  • Product code: ICTE0941
  • Purity/Analytical Methods: >98.0%(GC)
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107868-30-4 / (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

EXEMESTANE | Aromasin | 6-Methyleneandrosta-1,4-diene-3,17-dione

Standard CAS: 107868-30-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
107868-30-4
Multi CAS
Yes
Molecular Formula
C20H24O2
Molecular Weight
296.400000
Exact Mass
296.177630
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
InChIKey
BFYIZQONLCFLEV-DAELLWKTSA-N
Synonyms
EXEMESTANE Aromasin 6-Methyleneandrosta-1,4-diene-3,17-dione Exemestano FCE-24304

Physical Properties

Melting Point
188-191 °C 155.13 °C
Physical Description
Solid
Appearance
... white to slightly yellow crystalline powder
State
Solid
Storage Conditions
Store at 25 °C (77 °F); excursions permitted to 15 to 30 °C (59 to 86 °F). Store in a well-closed container, unless otherwise specified by manufacturer.

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.6
H-bond acceptors
2
Molar refractivity
86.15
TPSA
34.14

LogP / Solubility

WLOGP
4.03
MLOGP
3.56
XLogP3
3.1
Consensus LogP
3.56
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
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)
-1.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H319 (54%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H360 (98.9%): May damage fertility or the unborn child [Danger Reproductive toxicity] H411 (49.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P264+P265, P273, P280, P305+P351+P338, P318, P337+P317, P391, P405, and P501

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