CAS RN: 57576-34-8
(2,4-Dihydroxyphenyl)acetonitrile
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS57576-34-8
- Purity/Analytical Methods: >99.0%
57576-34-8 / 2-(2,4-dihydroxyphenyl)acetonitrile
Basic Information
CAS
57576-34-8
Multi CAS
No
Molecular Formula
C8H7NO2
Molecular Weight
149.150000
Exact Mass
149.047678
InChI
InChI=1S/C8H7NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h1-2,5,10-11H,3H2
InChIKey
SSUJMKQLZZYAFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
39.09
TPSA
64.25
LogP / Solubility
WLOGP
1.16
MLOGP
1.02
XLogP3
0.9
Consensus LogP
1.03
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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