Chemoinformaics analysis of 3,6,6,9-Bisepoxy-farnesa-1,7(14),10-triene


Molecular Weight 234.339 nRot 2
Heavy Atom Molecular Weight 212.163 nRig 13
Exact Molecular Weight 234.162 nRing 2
Solubility: LogS -3.357 nHRing 2
Solubility: LogP 3.54 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 41.3234
nHD 0 BPOL 25.5426
QED 0.677
Synth 5.352
Natural Product Likeliness 2.846
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.086
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.479
MDCK 0.0000238
BBB 0.464
PPB 0.8473
VDSS 1.682
FU 0.121609
CYP1A2-inh 0.057
CYP1A2-sub 0.942
CYP2c19-inh 0.199
CYP2c19-sub 0.929
CYP2c9-inh 0.054
CYP2c9-sub 0.068
CYP2d6-inh 0.008
CYP2d6-sub 0.26
CYP3a4-inh 0.535
CYP3a4-sub 0.886
CL 14.952
T12 0.174
hERG 0.008
Ames 0.921
ROA 0.035
SkinSen 0.303
Carcinogencity 0.917
EI 0.537
Respiratory 0.338
NR-Aromatase 0.109
Antiviral Yes
Prediction 0.918452