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CAS 104004-96-8 N-DESMETHYL MIFEPRISTONE molecular structure lightbox
CAS RN: 104004-96-8

N-DESMETHYL MIFEPRISTONE

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Batchno.20251204 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS104004-96-8
  • Purity/Analytical Methods: >99.0%
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104004-96-8 / (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(methylamino)phenyl]-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

Metapristone | Desmethylmifepristone | N-Desmethyl-RU 486

Standard CAS: 104004-96-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104004-96-8
Multi CAS
Yes
Molecular Formula
C28H33NO2
Molecular Weight
415.600000
Exact Mass
415.251129
SMILES
CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)NC)C)O
InChI
InChI=1S/C28H33NO2/c1-4-14-28(31)15-13-25-23-11-7-19-16-21(30)10-12-22(19)26(23)24(17-27(25,28)2)18-5-8-20(29-3)9-6-18/h5-6,8-9,16,23-25,29,31H,7,10-13,15,17H2,1-3H3/t23-,24+,25-,27-,28-/m0/s1
InChIKey
IBLXOBHABOVXDY-WKWWZUSTSA-N
Synonyms
Metapristone Desmethylmifepristone N-Desmethyl-RU 486 Ru 42633 RU-42633

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
124.65
TPSA
49.33

LogP / Solubility

WLOGP
5.38
MLOGP
4.76
XLogP3
3.6
Consensus LogP
4.58
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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