CAS RN: 63619-34-1
4-(2 2-DICYANOVINYL)-N-BIS(HYDROXYETHYL&
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- Product code: starshine_CAS63619-34-1
- Purity/Analytical Methods: >99.0%
63619-34-1 / 2-[[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]propanedinitrile
Basic Information
CAS
63619-34-1
Multi CAS
No
Molecular Formula
C14H15N3O2
Molecular Weight
257.290000
Exact Mass
257.116427
InChI
InChI=1S/C14H15N3O2/c15-10-13(11-16)9-12-1-3-14(4-2-12)17(5-7-18)6-8-19/h1-4,9,18-19H,5-8H2
InChIKey
CYBYVNMREDBMAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
72.03
TPSA
91.28
LogP / Solubility
WLOGP
0.91
MLOGP
0.81
XLogP3
0.7
Consensus LogP
0.81
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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