CAS RN: 1585236-32-3
1,6,7,12-tetrachloropylene di-m-phthalic acid amide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250112 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1585236-32-3
- Purity/Analytical Methods: >99.0%
1585236-32-3 / 5-[11,14,22,26-tetrachloro-18-(3,5-dicarboxyphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
1585236-32-3
Multi CAS
No
Molecular Formula
C40H14Cl4N2O12
Molecular Weight
856.300000
Exact Mass
855.927135
SMILES
C1=C(C=C(C=C1C(=O)O)N2C(=O)C3=CC(=C4C5=C(C=C6C7=C5C(=C(C=C7C(=O)N(C6=O)C8=CC(=CC(=C8)C(=O)O)C(=O)O)Cl)C9=C(C=C(C3=C49)C2=O)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C40H14Cl4N2O12/c41-21-7-17-25-18(34(48)45(33(17)47)15-3-11(37(51)52)1-12(4-15)38(53)54)8-22(42)28-30-24(44)10-20-26-19(9-23(43)29(32(26)30)27(21)31(25)28)35(49)46(36(20)50)16-5-13(39(55)56)2-14(6-16)40(57)58/h1-10H,(H,51,52)(H,53,54)(H,55,56)(H,57,58)
InChIKey
PTVQTGBJVXPJRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
32
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
4
Molar refractivity
210.69
TPSA
223.96
LogP / Solubility
WLOGP
8.74
MLOGP
7.77
XLogP3
7.4
Consensus LogP
7.97
Log S (ESOL)
-10.67
Class (ESOL)
Insoluble
Log S (Ali)
-12.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.2
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.74
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
7
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