CAS 112648-68-7 U-73122 molecular structure

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CAS RN: 112648-68-7

U-73122

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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

Aromatic heavy atom count

Fraction Csp3

0.66

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

133.73

TPSA

58.64

LogP / Solubility

WLOGP

4.99

MLOGP

4.43

XLogP3

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

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.01

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

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