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CAS 1841460-82-9 TH1020 molecular structure lightbox
CAS RN: 1841460-82-9

TH1020

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  • Product code: starshine_CAS1841460-82-9
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1841460-82-9 / 6-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

Standard CAS: 1841460-82-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1841460-82-9
Multi CAS
No
Molecular Formula
C23H15N7S2
Molecular Weight
453.500000
Exact Mass
453.083036
SMILES
C1=CC=C(C=C1)CN2C(=NN=C2SC3=NC=NC4=C3SC5=C4C=CC=N5)C6=CC=NC=C6
InChI
InChI=1S/C23H15N7S2/c1-2-5-15(6-3-1)13-30-20(16-8-11-24-12-9-16)28-29-23(30)32-22-19-18(26-14-27-22)17-7-4-10-25-21(17)31-19/h1-12,14H,13H2
InChIKey
CBBXTGWSGPEJEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
30
Fraction Csp3
0.04
Rotatable bonds
5
H-bond acceptors
9
Molar refractivity
125.64
TPSA
82.27

LogP / Solubility

WLOGP
5.09
MLOGP
4.51
XLogP3
4.3
Consensus LogP
4.63
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-6.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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