CAS RN: 1620408-04-9
1,8,13-Trihydroxytriptycene
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: ICTD5823
- Purity/Analytical Methods: >98.0%(HPLC)
1620408-04-9 / pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-3,13,16-triol
Basic Information
CAS
1620408-04-9
Multi CAS
No
Molecular Formula
C20H14O3
Molecular Weight
302.300000
Exact Mass
302.094294
SMILES
C1=CC2=C(C3C4=C(C2C5=C3C(=CC=C5)O)C=CC=C4O)C(=C1)O
InChI
InChI=1S/C20H14O3/c21-13-7-1-4-10-16-11-5-2-8-14(22)18(11)20(17(10)13)19-12(16)6-3-9-15(19)23/h1-9,16,20-23H
InChIKey
PEZJNYULBDBOQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
86.21
TPSA
60.69
LogP / Solubility
WLOGP
3.79
MLOGP
3.35
XLogP3
3.8
Consensus LogP
3.65
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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