Chemoinformaics analysis of Ethyl cis-1-propenyl sulfide


Molecular Weight 102.202 nRot 2
Heavy Atom Molecular Weight 92.122 nRig 1
Exact Molecular Weight 102.05 nRing 0
Solubility: LogS -1.901 nHRing 0
Solubility: LogP 2.237 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 17.9179
nHD 0 BPOL 12.4921
QED 0.515
Synth 3.952
Natural Product Likeliness 1.214
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.503
MDCK 0.0000154
BBB 0.987
PPB 0.636107
VDSS 1.914
FU 0.353813
CYP1A2-inh 0.951
CYP1A2-sub 0.938
CYP2c19-inh 0.278
CYP2c19-sub 0.852
CYP2c9-inh 0.026
CYP2c9-sub 0.758
CYP2d6-inh 0.267
CYP2d6-sub 0.883
CYP3a4-inh 0.02
CYP3a4-sub 0.312
CL 9.467
T12 0.905
hERG 0.009
Ames 0.473
ROA 0.111
SkinSen 0.903
Carcinogencity 0.379
EI 0.994
Respiratory 0.756
NR-Aromatase 0.005
Antiviral No
Prediction 0.941376