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CAS 54090-85-6 UROPORPHYRIN I ETHYL ESTER molecular structure lightbox
CAS RN: 54090-85-6

UROPORPHYRIN I ETHYL ESTER

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  • Product code: starshine_CAS54090-85-6
  • Purity/Analytical Methods: >99.0%
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54090-85-6 / ethyl 3-[3,8,13,18-tetrakis(2-ethoxy-2-oxoethyl)-7,12,17-tris(3-ethoxy-3-oxopropyl)-21,24-dihydroporphyrin-2-yl]propanoate

Standard CAS: 54090-85-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54090-85-6
Multi CAS
Yes
Molecular Formula
C56H70N4O16
Molecular Weight
1055.200000
Exact Mass
1054.478682
InChI
InChI=1S/C48H54N4O16/c1-5-65-45(61)13-9-25-29(17-41(53)54)37-22-34-27(11-15-47(63)67-7-3)31(19-43(57)58)39(51-34)24-36-28(12-16-48(64)68-8-4)32(20-44(59)60)40(52-36)23-35-26(10-14-46(62)66-6-2)30(18-42(55)56)38(50-35)21-33(25)49-37/h21-24,49-50H,5-20H2,1-4H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKey
PCDVIWJUMUKZAU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
76
Aromatic heavy atom count
20
Fraction Csp3
0.5
Rotatable bonds
28
H-bond acceptors
18
H-bond donors
2
Molar refractivity
279.45
TPSA
267.76

LogP / Solubility

WLOGP
7.93
MLOGP
7.08
XLogP3
4.5
Consensus LogP
6.5
Log S (ESOL)
-9.73
Class (ESOL)
Insoluble
Log S (Ali)
-13.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.52

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
10

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