Chemoinformaics analysis of Methyl cis-1-propenyl trisulfide


Molecular Weight 152.309 nRot 3
Heavy Atom Molecular Weight 144.245 nRig 1
Exact Molecular Weight 151.979 nRing 0
Solubility: LogS -3.572 nHRing 0
Solubility: LogP 1.781 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 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 3 APOL 20.7143
nHD 0 BPOL 10.4857
QED 0.45
Synth 4.62
Natural Product Likeliness 3.036
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.032
CACO-2 -4.755
MDCK 0.0000161
BBB 0.73
PPB 0.558988
VDSS 1.068
FU 0.226778
CYP1A2-inh 0.976
CYP1A2-sub 0.928
CYP2c19-inh 0.98
CYP2c19-sub 0.839
CYP2c9-inh 0.861
CYP2c9-sub 0.783
CYP2d6-inh 0.464
CYP2d6-sub 0.767
CYP3a4-inh 0.029
CYP3a4-sub 0.35
CL 11.363
T12 0.743
hERG 0.126
Ames 0.736
ROA 0.945
SkinSen 0.953
Carcinogencity 0.154
EI 0.995
Respiratory 0.986
NR-Aromatase 0.062
Antiviral No
Prediction 0.958765