Chemoinformaics analysis of 20-Dien Methyl Ether


Molecular Weight 428.657 nRot 5
Heavy Atom Molecular Weight 384.305 nRig 24
Exact Molecular Weight 428.329 nRing 5
Solubility: LogS -6.248 nHRing 1
Solubility: LogP 5.903 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 78.5049
nHD 1 BPOL 47.6131
QED 0.524
Synth 4.751
Natural Product Likeliness 2.525
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.986
Pgp-sub 0.007
HIA 0.011
CACO-2 -4.748
MDCK 0.0000191
BBB 0.715
PPB 0.969859
VDSS 1.662
FU 0.0205302
CYP1A2-inh 0.023
CYP1A2-sub 0.43
CYP2c19-inh 0.086
CYP2c19-sub 0.897
CYP2c9-inh 0.148
CYP2c9-sub 0.082
CYP2d6-inh 0.047
CYP2d6-sub 0.523
CYP3a4-inh 0.673
CYP3a4-sub 0.745
CL 15.923
T12 0.023
hERG 0.026
Ames 0.022
ROA 0.271
SkinSen 0.299
Carcinogencity 0.126
EI 0.009
Respiratory 0.227
NR-Aromatase 0.362
Antiviral Yes
Prediction 0.574169