CAS RN: 14643-66-4
COPROPORPHYRIN III DIHYDROCHLORIDE
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS14643-66-4
- Purity/Analytical Methods: >99.0%
14643-66-4 / 3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
Basic Information
CAS
14643-66-4
Multi CAS
No
Molecular Formula
C36H38N4O8
Molecular Weight
654.700000
Exact Mass
654.268964
SMILES
CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKey
XNBNKCLBGTWWSD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
20
Fraction Csp3
0.33
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
6
Molar refractivity
181.1
TPSA
206.56
LogP / Solubility
WLOGP
6.56
MLOGP
5.82
XLogP3
2.6
Consensus LogP
4.99
Log S (ESOL)
-7.55
Class (ESOL)
Insoluble
Log S (Ali)
-9.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.8
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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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