CAS RN: 90384-82-0
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- Product code: starshine_CAS90384-82-0
- Purity/Analytical Methods: >99.0%
90384-82-0 / iron(3+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-21,22-diid-5-yl]benzenesulfonate;hydrochloride
Basic Information
CAS
90384-82-0
Multi CAS
Yes
Molecular Formula
C44H28CLFEN4O12S4
Molecular Weight
1024.300000
Exact Mass
1022.962445
InChI
InChI=1S/C44H28N4O12S4.ClH.Fe/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;;/h1-24H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);1H;/q-2;;+3/p-1
InChIKey
HTJVCSCYYTXCSQ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
44
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
3
Molar refractivity
243.19
TPSA
274.29
LogP / Solubility
WLOGP
7.65
MLOGP
6.83
XLogP3
7.65
Consensus LogP
7.38
Log S (ESOL)
-10.97
Class (ESOL)
Insoluble
Log S (Ali)
-13.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.54
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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