Chemoinformaics analysis of Allyl Propyl Disulfide


Molecular Weight 148.296 nRot 5
Heavy Atom Molecular Weight 136.2 nRig 1
Exact Molecular Weight 148.038 nRing 0
Solubility: LogS -3.683 nHRing 0
Solubility: LogP 2.823 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 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 12 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 23.8215
nHD 0 BPOL 14.4985
QED 0.334
Synth 3.378
Natural Product Likeliness 1.139
NR-PPAR-gamma 0.058
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.346
MDCK 0.0000285
BBB 0.898
PPB 0.764295
VDSS 1.226
FU 0.0619248
CYP1A2-inh 0.888
CYP1A2-sub 0.908
CYP2c19-inh 0.733
CYP2c19-sub 0.888
CYP2c9-inh 0.138
CYP2c9-sub 0.831
CYP2d6-inh 0.116
CYP2d6-sub 0.914
CYP3a4-inh 0.224
CYP3a4-sub 0.261
CL 13.746
T12 0.38
hERG 0.015
Ames 0.416
ROA 0.069
SkinSen 0.943
Carcinogencity 0.538
EI 0.996
Respiratory 0.469
NR-Aromatase 0.012
Antiviral No
Prediction 0.950833