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CAS 13345-26-1 8-HYDROXYBENZO[A]PYRENE molecular structure lightbox
CAS RN: 13345-26-1

8-HYDROXYBENZO[A]PYRENE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251120 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS13345-26-1
  • Purity/Analytical Methods: >99.0%
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13345-26-1 / benzo[a]pyren-8-ol

Standard CAS: 13345-26-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13345-26-1
Multi CAS
No
Molecular Formula
C20H12O
Molecular Weight
268.300000
Exact Mass
268.088815
SMILES
C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5)O)C=C2
InChI
InChI=1S/C20H12O/c21-16-7-9-17-15(11-16)10-14-5-4-12-2-1-3-13-6-8-18(17)20(14)19(12)13/h1-11,21H
InChIKey
OWEZWMDNHHTXJU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
20
H-bond acceptors
1
H-bond donors
1
Molar refractivity
89.32
TPSA
20.23

LogP / Solubility

WLOGP
5.44
MLOGP
4.8
XLogP3
5.8
Consensus LogP
5.35
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.92
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)
-0.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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