CAS RN: 68683-34-1
Bilirubin Conjugate (sodium salt)
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS68683-34-1
- Purity/Analytical Methods: >99.0%
68683-34-1 / disodium;2-[3-[5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxo-3-(2-sulfonatoethylamino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-2H-pyrrol-3-yl]propanoylamino]ethanesulfonate
Basic Information
CAS
68683-34-1
Multi CAS
Yes
Molecular Formula
C37H44N6NA2O10S2
Molecular Weight
842.900000
Exact Mass
842.235573
InChI
InChI=1S/C37H46N6O10S2.2Na/c1-7-24-23(6)36(46)43-31(24)18-29-22(5)27(10-12-35(45)39-14-16-55(51,52)53)33(41-29)19-32-26(9-11-34(44)38-13-15-54(48,49)50)21(4)28(40-32)17-30-20(3)25(8-2)37(47)42-30;;/h7-8,17-18,40-41H,1-2,9-16,19H2,3-6H3,(H,38,44)(H,39,45)(H,42,47)(H,43,46)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2/b30-17+,31-18+;;
InChIKey
IQKDYMAMJBFOQJ-KPUSBRQXSA-L
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
18
H-bond acceptors
11
H-bond donors
5
Molar refractivity
204
TPSA
258.95
LogP / Solubility
WLOGP
-4.46
MLOGP
-3.85
XLogP3
-4.46
Consensus LogP
-4.26
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.03
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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