CAS RN: 1411910-25-2
10-(4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)-10H-phenoxazine
Product Availability
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- Product code: starshine_CAS1411910-25-2
- Purity/Analytical Methods: >99.0%
1411910-25-2 / 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine
Basic Information
CAS
1411910-25-2
Multi CAS
No
Molecular Formula
C33H22N4O
Molecular Weight
490.600000
Exact Mass
490.179361
SMILES
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)N4C5=CC=CC=C5OC6=CC=CC=C64)C7=CC=CC=C7
InChI
InChI=1S/C33H22N4O/c1-3-11-23(12-4-1)31-34-32(24-13-5-2-6-14-24)36-33(35-31)25-19-21-26(22-20-25)37-27-15-7-9-17-29(27)38-30-18-10-8-16-28(30)37/h1-22H
InChIKey
ZABORCXHTNWZRV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
36
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
150.89
TPSA
51.14
LogP / Solubility
WLOGP
8.45
MLOGP
7.47
XLogP3
7.8
Consensus LogP
7.91
Log S (ESOL)
-8.64
Class (ESOL)
Insoluble
Log S (Ali)
-9.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.34
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)
0.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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