CAS RN: 410536-97-9
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- Product code: starshine_CAS410536-97-9
- Purity/Analytical Methods: >99.0%
410536-97-9 / 2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[(1S)-1-phenylethyl]benzamide
Basic Information
CAS
410536-97-9
Multi CAS
Yes
Molecular Formula
C26H22N2O2
Molecular Weight
394.500000
Exact Mass
394.168128
InChI
InChI=1S/C26H22N2O2/c1-18(19-9-3-2-4-10-19)28-26(30)22-13-7-8-14-24(22)27-17-23-21-12-6-5-11-20(21)15-16-25(23)29/h2-18,29H,1H3,(H,28,30)/t18-/m0/s1
InChIKey
UXJFDYIHRJGPFS-SFHVURJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
22
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
121.63
TPSA
61.69
LogP / Solubility
WLOGP
5.79
MLOGP
5.12
XLogP3
5.3
Consensus LogP
5.4
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.63
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.02
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
3.5
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