Chemoinformaics analysis of Amyl methyl disulfide


Molecular Weight 150.312 nRot 5
Heavy Atom Molecular Weight 136.2 nRig 0
Exact Molecular Weight 150.054 nRing 0
Solubility: LogS -4.46 nHRing 0
Solubility: LogP 3.403 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 2 APOL 25.1551
nHD 0 BPOL 16.5049
QED 0.436
Synth 2.657
Natural Product Likeliness 0.535
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.035
HIA 0.004
CACO-2 -4.34
MDCK 0.0000294
BBB 0.866
PPB 0.824413
VDSS 1.347
FU 0.192813
CYP1A2-inh 0.963
CYP1A2-sub 0.881
CYP2c19-inh 0.727
CYP2c19-sub 0.86
CYP2c9-inh 0.154
CYP2c9-sub 0.816
CYP2d6-inh 0.02
CYP2d6-sub 0.774
CYP3a4-inh 0.032
CYP3a4-sub 0.23
CL 13.247
T12 0.289
hERG 0.071
Ames 0.101
ROA 0.103
SkinSen 0.936
Carcinogencity 0.443
EI 0.992
Respiratory 0.901
NR-Aromatase 0.018
Antiviral No
Prediction 0.951689