Chemoinformaics analysis of 3-METHYLTHIOPHENE


Molecular Weight 98.17 nRot 0
Heavy Atom Molecular Weight 92.122 nRig 5
Exact Molecular Weight 98.019 nRing 1
Solubility: LogS -2.372 nHRing 1
Solubility: LogP 2.221 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 0 No. of Arom Bond 5
nHA 1 APOL 15.2508
nHD 0 BPOL 8.47924
QED 0.466
Synth 2.909
Natural Product Likeliness -2.333
NR-PPAR-gamma 0.592
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.214
MDCK 0.00010752
BBB 0.723
PPB 0.55172
VDSS 1.331
FU 0.51628
CYP1A2-inh 0.967
CYP1A2-sub 0.916
CYP2c19-inh 0.88
CYP2c19-sub 0.852
CYP2c9-inh 0.109
CYP2c9-sub 0.85
CYP2d6-inh 0.851
CYP2d6-sub 0.884
CYP3a4-inh 0.033
CYP3a4-sub 0.515
CL 8.935
T12 0.677
hERG 0.022
Ames 0.015
ROA 0.032
SkinSen 0.623
Carcinogencity 0.041
EI 0.995
Respiratory 0.415
NR-Aromatase 0.005
Antiviral No
Prediction 0.895075