CAS RN: 2255331-28-1
1,6-Dimethyl-4,5-dihydropyrene-2,7-diol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250414 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2255331-28-1
- Purity/Analytical Methods: >99.0%
2255331-28-1 / 1,6-dimethyl-4,5-dihydropyrene-2,7-diol
Basic Information
CAS
2255331-28-1
Multi CAS
No
Molecular Formula
C18H16O2
Molecular Weight
264.300000
Exact Mass
264.115030
SMILES
CC1=C(C=C2C=CC3=C4C2=C1CCC4=CC(=C3C)O)O
InChI
InChI=1S/C18H16O2/c1-9-13-5-3-12-8-16(20)10(2)14-6-4-11(7-15(9)19)17(13)18(12)14/h3,5,7-8,19-20H,4,6H2,1-2H3
InChIKey
RANBJQUPXLJZJB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
14
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
2
Molar refractivity
81.67
TPSA
40.46
LogP / Solubility
WLOGP
4.12
MLOGP
3.63
XLogP3
4.7
Consensus LogP
4.15
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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