Chemoinformaics analysis of ALLYL ISOBUTYL SULFIDE


Molecular Weight 130.256 nRot 4
Heavy Atom Molecular Weight 116.144 nRig 1
Exact Molecular Weight 130.082 nRing 0
Solubility: LogS -2.794 nHRing 0
Solubility: LogP 3.091 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 1 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 7 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 1 APOL 23.9251
nHD 0 BPOL 16.5049
QED 0.416
Synth 2.824
Natural Product Likeliness -0.197
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.476
MDCK 0.0000328
BBB 0.97
PPB 0.802193
VDSS 1.32
FU 0.0882367
CYP1A2-inh 0.897
CYP1A2-sub 0.68
CYP2c19-inh 0.471
CYP2c19-sub 0.862
CYP2c9-inh 0.154
CYP2c9-sub 0.851
CYP2d6-inh 0.086
CYP2d6-sub 0.743
CYP3a4-inh 0.274
CYP3a4-sub 0.299
CL 12.028
T12 0.713
hERG 0.008
Ames 0.03
ROA 0.028
SkinSen 0.919
Carcinogencity 0.662
EI 0.995
Respiratory 0.179
NR-Aromatase 0.003
Antiviral No
Prediction 0.95604