Chemoinformaics analysis of 4-METHYLDIBENZOTHIOPHENE


Molecular Weight 198.29 nRot 0
Heavy Atom Molecular Weight 188.21 nRig 15
Exact Molecular Weight 198.05 nRing 3
Solubility: LogS -6.197 nHRing 1
Solubility: LogP 4.876 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 2
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 0 No. of Arom Bond 15
nHA 1 APOL 31.2779
nHD 0 BPOL 12.4921
QED 0.503
Synth 1.802
Natural Product Likeliness -1.359
NR-PPAR-gamma 0.976
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.617
MDCK 0.0000136
BBB 0.51
PPB 0.977458
VDSS 2.196
FU 0.00891944
CYP1A2-inh 0.985
CYP1A2-sub 0.399
CYP2c19-inh 0.955
CYP2c19-sub 0.243
CYP2c9-inh 0.659
CYP2c9-sub 0.898
CYP2d6-inh 0.51
CYP2d6-sub 0.924
CYP3a4-inh 0.49
CYP3a4-sub 0.209
CL 7.663
T12 0.06
hERG 0.024
Ames 0.801
ROA 0.044
SkinSen 0.944
Carcinogencity 0.858
EI 0.997
Respiratory 0.286
NR-Aromatase 0.874
Antiviral No
Prediction 0.606617