CAS RN: 52952-31-5
TETRABENZOPORPHINE
Product Availability
Available package options are listed below.
4 package records2 with current stock
- Product code: starshine_CAS52952-31-5
- Purity/Analytical Methods: >99.0%
52952-31-5 / 37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene
Basic Information
CAS
52952-31-5
Multi CAS
Yes
Molecular Formula
C36H22N4
Molecular Weight
510.600000
Exact Mass
510.184447
InChI
InChI=1S/C36H22N4/c1-2-10-22-21(9-1)29-17-31-23-11-3-4-12-24(23)33(38-31)19-35-27-15-7-8-16-28(27)36(40-35)20-34-26-14-6-5-13-25(26)32(39-34)18-30(22)37-29/h1-20,37,40H
InChIKey
GZEFZLXJPGMRSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
40
H-bond acceptors
2
H-bond donors
2
Molar refractivity
164.87
TPSA
57.36
LogP / Solubility
WLOGP
9.29
MLOGP
8.21
XLogP3
7.4
Consensus LogP
8.3
Log S (ESOL)
-9.6
Class (ESOL)
Insoluble
Log S (Ali)
-10.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.76
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
Customers Also Viewed
-
(7-carboxyheptyl)triphenylphosphonium bromide
- CAS RN: 52956-93-1
- Product Code: SSC-160123
-
-
-
-
-
