[email protected]
CAS 17573-21-6 9-hydroxybenzo(a)pyrene molecular structure lightbox
CAS RN: 17573-21-6

9-hydroxybenzo(a)pyrene

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250301 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS17573-21-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

17573-21-6 / benzo[a]pyren-9-ol

Standard CAS: 17573-21-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17573-21-6
Multi CAS
No
Molecular Formula
C20H12O
Molecular Weight
268.300000
Exact Mass
268.088815
SMILES
C1=CC2=C3C(=C1)C=CC4=C5C=C(C=CC5=CC(=C43)C=C2)O
InChI
InChI=1S/C20H12O/c21-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21H
InChIKey
OBBBXCAFTKLFGZ-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

Customers Also Viewed

Get In Touch

Contact Us