Chemoinformaics analysis of Germacrene-D-Lactone


Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 204.188 nRing 1
Solubility: LogS -5.693 nHRing 0
Solubility: LogP 5.601 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.533
Synth 4.143
Natural Product Likeliness 3.269
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.206
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.471
MDCK 0.0000178
BBB 0.419
PPB 0.974564
VDSS 5.12
FU 0.0207425
CYP1A2-inh 0.494
CYP1A2-sub 0.328
CYP2c19-inh 0.355
CYP2c19-sub 0.819
CYP2c9-inh 0.581
CYP2c9-sub 0.553
CYP2d6-inh 0.028
CYP2d6-sub 0.394
CYP3a4-inh 0.562
CYP3a4-sub 0.508
CL 10.969
T12 0.178
hERG 0.054
Ames 0.012
ROA 0.021
SkinSen 0.95
Carcinogencity 0.9
EI 0.699
Respiratory 0.656
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.781704