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CAS 28925-89-5 UROBILIN IX HYDROCHLORIDE molecular structure lightbox
CAS RN: 28925-89-5

UROBILIN IX HYDROCHLORIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250724 1mg In stock Shanghai, Chongqing Inquiry
  • Product code: starshine_CAS28925-89-5
  • Purity/Analytical Methods: >99.0%
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28925-89-5 / 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-3-yl]propanoic acid;hydrochloride

Standard CAS: 28925-89-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
28925-89-5
Multi CAS
Yes
Molecular Formula
C33H43CLN4O6
Molecular Weight
627.200000
Exact Mass
626.287113
InChI
InChI=1S/C33H42N4O6.ClH/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41);1H
InChIKey
UAKPOTPFIRRROB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
5
Fraction Csp3
0.48
Rotatable bonds
13
H-bond acceptors
5
H-bond donors
5
Molar refractivity
171.88
TPSA
160.95

LogP / Solubility

WLOGP
5.12
MLOGP
4.56
XLogP3
5.12
Consensus LogP
4.93
Log S (ESOL)
-6.18
Class (ESOL)
Insoluble
Log S (Ali)
-8.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.91

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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