CAS RN: 139050-15-0
MESO-TETRA(4-SULFONATOPHENYL)PORPHINE DIHYDROCHLORIDE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250216 | 50mg | Out of stock | Inquiry |
- Product code: starshine_CAS139050-15-0
- Purity/Analytical Methods: >99.0%
139050-15-0 / 4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid;dihydrochloride
Basic Information
CAS
139050-15-0
Multi CAS
No
Molecular Formula
C44H32Cl2N4O12S4
Molecular Weight
1007.900000
Exact Mass
1006.027663
SMILES
C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C=C4)C9=CC=C(C=C9)S(=O)(=O)O)N3)S(=O)(=O)O.Cl.Cl
InChI
InChI=1S/C44H30N4O12S4.2ClH/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;;/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);2*1H
InChIKey
XYXOFOJZDIPMCC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
44
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
6
Molar refractivity
254.36
TPSA
274.84
LogP / Solubility
WLOGP
9.15
MLOGP
8.15
XLogP3
9.15
Consensus LogP
8.82
Log S (ESOL)
-11.82
Class (ESOL)
Insoluble
Log S (Ali)
-14.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.77
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)
-2.37
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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