CAS RN: 1913-93-5
Thymolphthalein Complexone
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1913-93-5
- Purity/Analytical Methods: >99.0%
1913-93-5 / 2-[[5-[1-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-2-methyl-5-propan-2-ylphenyl]-3-oxo-2-benzofuran-1-yl]-2-hydroxy-6-methyl-3-propan-2-ylphenyl]methyl-(carboxymethyl)amino]acetic acid
Basic Information
CAS
1913-93-5
Multi CAS
No
Molecular Formula
C38H44N2O12
Molecular Weight
720.800000
Exact Mass
720.289425
SMILES
CC1=C(C=C(C(=C1CN(CC(=O)O)CC(=O)O)O)C(C)C)C2(C3=CC=CC=C3C(=O)O2)C4=C(C(=C(C(=C4)C(C)C)O)CN(CC(=O)O)CC(=O)O)C
InChI
InChI=1S/C38H44N2O12/c1-19(2)24-11-29(21(5)26(35(24)49)13-39(15-31(41)42)16-32(43)44)38(28-10-8-7-9-23(28)37(51)52-38)30-12-25(20(3)4)36(50)27(22(30)6)14-40(17-33(45)46)18-34(47)48/h7-12,19-20,49-50H,13-18H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKey
AGXCADFSYJNMEG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
18
Fraction Csp3
0.39
Rotatable bonds
16
H-bond acceptors
10
H-bond donors
6
Molar refractivity
186.7
TPSA
222.44
LogP / Solubility
WLOGP
4.37
MLOGP
3.9
XLogP3
0.3
Consensus LogP
2.86
Log S (ESOL)
-6.26
Class (ESOL)
Insoluble
Log S (Ali)
-8.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.89
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)
-4.02
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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