![CAS 132242-52-5 1-Hydroxy-3-(3-methyl-2-butenyl)-4-[(1,4-dihydro-1,4-dioxonaphthalen)-2-yl]naphthalene-2-carboxylic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/132242-52-5.gif)
CAS RN: 132242-52-5
1-Hydroxy-3-(3-methyl-2-butenyl)-4-[(1,4-dihydro-1,4-dioxonaphthalen)-2-yl]naphthalene-2-carboxylic acid methyl ester
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS132242-52-5
- Purity/Analytical Methods: >99.0%
132242-52-5 / methyl 4-(1,4-dioxonaphthalen-2-yl)oxy-1-hydroxy-3-(3-methylbut-2-enyl)naphthalene-2-carboxylate
Basic Information
CAS
132242-52-5
Multi CAS
No
Molecular Formula
C27H22O6
Molecular Weight
442.500000
Exact Mass
442.141638
SMILES
CC(=CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)O)OC3=CC(=O)C4=CC=CC=C4C3=O)C
InChI
InChI=1S/C27H22O6/c1-15(2)12-13-20-23(27(31)32-3)25(30)18-10-6-7-11-19(18)26(20)33-22-14-21(28)16-8-4-5-9-17(16)24(22)29/h4-12,14,30H,13H2,1-3H3
InChIKey
UERDSCMBQADHGN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
123.9
TPSA
89.9
LogP / Solubility
WLOGP
5.18
MLOGP
4.59
XLogP3
6.4
Consensus LogP
5.39
Log S (ESOL)
-5.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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