Chemoinformaics analysis of 1,2,4-Trithiolane


Molecular Weight 124.255 nRot 0
Heavy Atom Molecular Weight 120.223 nRig 5
Exact Molecular Weight 123.948 nRing 1
Solubility: LogS -1.97 nHRing 1
Solubility: LogP 1.48 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 9 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 1
No. of Carbon atom 2 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 3 APOL 14.7072
nHD 0 BPOL 8.93283
QED 0.453
Synth 5.276
Natural Product Likeliness -0.003
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.028
Pgp-sub 0.002
HIA 0.008
CACO-2 -5.178
MDCK 0.00000682
BBB 0.632
PPB 0.637914
VDSS 1.162
FU 0.20349
CYP1A2-inh 0.986
CYP1A2-sub 0.71
CYP2c19-inh 0.732
CYP2c19-sub 0.809
CYP2c9-inh 0.412
CYP2c9-sub 0.829
CYP2d6-inh 0.347
CYP2d6-sub 0.85
CYP3a4-inh 0.292
CYP3a4-sub 0.564
CL 13.016
T12 0.782
hERG 0.029
Ames 0.818
ROA 0.946
SkinSen 0.961
Carcinogencity 0.063
EI 0.996
Respiratory 0.971
NR-Aromatase 0.022
Antiviral No
Prediction 0.974667