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CAS 112648-68-7 U-73122 molecular structure lightbox
CAS RN: 112648-68-7

U-73122

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6 package records6 with current stock2 grade groups
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Batchno.20251230 5mg / 25mg / 100mg / 500mg Confirm by inquiry Shanghai, Shandong Inquiry
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Batchno.20250810 100mg In stock Shanghai Inquiry
Batchno.20250923 1mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20260429 250mg In stock Shanghai Inquiry
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Batchno.20251215 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS112648-68-7
  • Purity/Analytical Methods: >99.0%
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112648-68-7 / 1-[6-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione

U-73122 | 1-[6-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]hexyl]pyrrole-2,5-dione | CHEMBL2138492

Standard CAS: 112648-68-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112648-68-7
Multi CAS
Yes
Molecular Formula
C29H40N2O3
Molecular Weight
464.600000
Exact Mass
464.303893
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC
InChI
InChI=1S/C29H40N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1
InChIKey
LUFAORPFSVMJIW-ZRJUGLEFSA-N
Synonyms
U-73122 1-[6-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]hexyl]pyrrole-2,5-dione CHEMBL2138492 DA-47812 1-(6-((17beta-3-methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1h-pyrrole-2,5-dione

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.66
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
133.73
TPSA
58.64

LogP / Solubility

WLOGP
4.99
MLOGP
4.43
XLogP3
4
Consensus LogP
4.47
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.91
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)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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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