Chemoinformaics analysis of geranyl vinyl ether


Molecular Weight 180.291 nRot 6
Heavy Atom Molecular Weight 160.131 nRig 3
Exact Molecular Weight 180.151 nRing 0
Solubility: LogS -4.243 nHRing 0
Solubility: LogP 5.029 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 34.1779
nHD 0 BPOL 21.8001
QED 0.343
Synth 3.07
Natural Product Likeliness 2.249
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.013
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.439
MDCK 0.0000198
BBB 0.979
PPB 0.87406
VDSS 4.496
FU 0.103983
CYP1A2-inh 0.968
CYP1A2-sub 0.14
CYP2c19-inh 0.711
CYP2c19-sub 0.714
CYP2c9-inh 0.318
CYP2c9-sub 0.498
CYP2d6-inh 0.216
CYP2d6-sub 0.226
CYP3a4-inh 0.237
CYP3a4-sub 0.274
CL 13.828
T12 0.395
hERG 0.018
Ames 0.244
ROA 0.007
SkinSen 0.931
Carcinogencity 0.952
EI 0.847
Respiratory 0.032
NR-Aromatase 0.009
Antiviral No
Prediction 0.680124