Chemoinformaics analysis of 6,12-Epoxy-elema-1,3-diene


Molecular Weight 220.356 nRot 2
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.847 nHRing 1
Solubility: LogP 4.397 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 25.813
QED 0.643
Synth 4.751
Natural Product Likeliness 2.76
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.018
Pgp-sub 0
HIA 0.005
CACO-2 -4.536
MDCK 0.0000203
BBB 0.834
PPB 0.84394
VDSS 1.478
FU 0.122477
CYP1A2-inh 0.055
CYP1A2-sub 0.641
CYP2c19-inh 0.078
CYP2c19-sub 0.928
CYP2c9-inh 0.056
CYP2c9-sub 0.204
CYP2d6-inh 0.019
CYP2d6-sub 0.843
CYP3a4-inh 0.596
CYP3a4-sub 0.449
CL 7.54
T12 0.053
hERG 0.032
Ames 0.028
ROA 0.271
SkinSen 0.05
Carcinogencity 0.078
EI 0.442
Respiratory 0.754
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.92258