Chemoinformaics analysis of 4-Methylbenzenethiol


Molecular Weight 124.208 nRot 0
Heavy Atom Molecular Weight 116.144 nRig 6
Exact Molecular Weight 124.035 nRing 1
Solubility: LogS -2.814 nHRing 0
Solubility: LogP 2.816 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 19.9243
nHD 1 BPOL 10.4857
QED 0.504
Synth 1.969
Natural Product Likeliness -0.853
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.322
MDCK 0.0000151
BBB 0.932
PPB 0.894485
VDSS 3.533
FU 0.150827
CYP1A2-inh 0.951
CYP1A2-sub 0.931
CYP2c19-inh 0.842
CYP2c19-sub 0.661
CYP2c9-inh 0.275
CYP2c9-sub 0.565
CYP2d6-inh 0.093
CYP2d6-sub 0.883
CYP3a4-inh 0.027
CYP3a4-sub 0.459
CL 12.088
T12 0.547
hERG 0.002
Ames 0.678
ROA 0.128
SkinSen 0.746
Carcinogencity 0.735
EI 0.994
Respiratory 0.344
NR-Aromatase 0.005
Antiviral No
Prediction 0.909779