![CAS 4834-35-9 3-Hydroxybenz[A]Anthracene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/4834-35-9.gif)
CAS RN: 4834-35-9
3-Hydroxybenz[A]Anthracene
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS4834-35-9
- Purity/Analytical Methods: >99.0%
4834-35-9 / benzo[a]anthracen-3-ol
Basic Information
CAS
4834-35-9
Multi CAS
Yes
Molecular Formula
C18H12O
Molecular Weight
244.300000
Exact Mass
244.088815
InChI
InChI=1S/C18H12O/c19-16-7-8-17-15(10-16)6-5-14-9-12-3-1-2-4-13(12)11-18(14)17/h1-11,19H
InChIKey
MRRWKFVZIOCJBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
18
H-bond acceptors
1
H-bond donors
1
Molar refractivity
80.62
TPSA
20.23
LogP / Solubility
WLOGP
4.85
MLOGP
4.27
XLogP3
5.2
Consensus LogP
4.77
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
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)
-0.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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