Chemoinformaics analysis of (r)-2-Butyl-1-propenyl disulphide


Molecular Weight 258.496 nRot 9
Heavy Atom Molecular Weight 232.288 nRig 2
Exact Molecular Weight 258.148 nRing 0
Solubility: LogS -6.028 nHRing 0
Solubility: LogP 6.093 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 46.5166
nHD 0 BPOL 28.5434
QED 0.339
Synth 3.416
Natural Product Likeliness 0.525
NR-PPAR-gamma 0.86
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.015
Pgp-sub 0.001
HIA 0.043
CACO-2 -4.575
MDCK 0.0000224
BBB 0.807
PPB 0.98034
VDSS 2.398
FU 0.0117461
CYP1A2-inh 0.962
CYP1A2-sub 0.45
CYP2c19-inh 0.927
CYP2c19-sub 0.57
CYP2c9-inh 0.676
CYP2c9-sub 0.949
CYP2d6-inh 0.836
CYP2d6-sub 0.4
CYP3a4-inh 0.735
CYP3a4-sub 0.203
CL 9.555
T12 0.313
hERG 0.006
Ames 0.017
ROA 0.048
SkinSen 0.965
Carcinogencity 0.033
EI 0.982
Respiratory 0.978
NR-Aromatase 0.288
Antiviral Yes
Prediction 0.794683