CAS RN: 649553-08-2
3-(4-(hydroxymethyl)phenoxy)phthalonitrile
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS649553-08-2
- Purity/Analytical Methods: >99.0%
649553-08-2 / 3-[4-(hydroxymethyl)phenoxy]benzene-1,2-dicarbonitrile
Basic Information
CAS
649553-08-2
Multi CAS
No
Molecular Formula
C15H10N2O2
Molecular Weight
250.250000
Exact Mass
250.074228
InChI
InChI=1S/C15H10N2O2/c16-8-12-2-1-3-15(14(12)9-17)19-13-6-4-11(10-18)5-7-13/h1-7,18H,10H2
InChIKey
OCNLKRIYTJEXPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.31
TPSA
77.04
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2
Consensus LogP
2.37
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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