Chemoinformaics analysis of Allyl methyl tetrasulfide


Molecular Weight 184.376 nRot 5
Heavy Atom Molecular Weight 176.312 nRig 1
Exact Molecular Weight 183.951 nRing 0
Solubility: LogS -4.781 nHRing 0
Solubility: LogP 1.725 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
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 0
nHetero 4 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 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 4 APOL 23.6143
nHD 0 BPOL 10.4857
QED 0.364
Synth 4.306
Natural Product Likeliness 2.356
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0
HIA 0.005
CACO-2 -4.759
MDCK 0.0000227
BBB 0.961
PPB 0.644971
VDSS 0.938
FU 0.189225
CYP1A2-inh 0.936
CYP1A2-sub 0.908
CYP2c19-inh 0.989
CYP2c19-sub 0.853
CYP2c9-inh 0.901
CYP2c9-sub 0.806
CYP2d6-inh 0.118
CYP2d6-sub 0.771
CYP3a4-inh 0.076
CYP3a4-sub 0.374
CL 10.059
T12 0.124
hERG 0.189
Ames 0.845
ROA 0.694
SkinSen 0.966
Carcinogencity 0.352
EI 0.995
Respiratory 0.987
NR-Aromatase 0.076
Antiviral No
Prediction 0.9451