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CAS 1628752-98-6 DMAC-TRZ molecular structure lightbox
CAS RN: 1628752-98-6

DMAC-TRZ

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  • Product code: starshine_CAS1628752-98-6
  • Purity/Analytical Methods: >99.0%
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1628752-98-6 / 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine

Standard CAS: 1628752-98-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1628752-98-6
Multi CAS
No
Molecular Formula
C36H28N4
Molecular Weight
516.600000
Exact Mass
516.231397
SMILES
CC1(C2=CC=CC=C2N(C3=CC=CC=C31)C4=CC=C(C=C4)C5=NC(=NC(=N5)C6=CC=CC=C6)C7=CC=CC=C7)C
InChI
InChI=1S/C36H28N4/c1-36(2)29-17-9-11-19-31(29)40(32-20-12-10-18-30(32)36)28-23-21-27(22-24-28)35-38-33(25-13-5-3-6-14-25)37-34(39-35)26-15-7-4-8-16-26/h3-24H,1-2H3
InChIKey
IVXBGKPGZOETEW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
36
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
162.95
TPSA
41.91

LogP / Solubility

WLOGP
8.98
MLOGP
7.94
XLogP3
9.1
Consensus LogP
8.67
Log S (ESOL)
-9.1
Class (ESOL)
Insoluble
Log S (Ali)
-10.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.51

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
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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