CAS RN: 120278-25-3
4-Hydroxysapriparaquinone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250709 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS120278-25-3
- Purity/Analytical Methods: >99.0%
120278-25-3 / 4-hydroxy-8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
4-Hydroxysapriparaquinone | NSC648342 | 4-hydroxy-8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
Basic Information
CAS
120278-25-3
Multi CAS
No
Molecular Formula
C20H26O4
Molecular Weight
330.400000
Exact Mass
330.183109
SMILES
CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CCCC(C)(C)O
InChI
InChI=1S/C20H26O4/c1-11(2)15-17(21)14-9-8-12(3)13(7-6-10-20(4,5)24)16(14)19(23)18(15)22/h8-9,11,21,24H,6-7,10H2,1-5H3
InChIKey
JXUXYSQVWDPEEX-UHFFFAOYSA-N
Synonyms
4-Hydroxysapriparaquinone
NSC648342
4-hydroxy-8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
4-Hydroxy-sapriparaquinone
starbld0000805
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
94.14
TPSA
74.6
LogP / Solubility
WLOGP
3.78
MLOGP
3.34
XLogP3
3.3
Consensus LogP
3.47
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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