Chemoinformaics analysis of isofuranogermacrene


Molecular Weight 216.324 nRot 2
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 216.151 nRing 2
Solubility: LogS -4.562 nHRing 1
Solubility: LogP 4.448 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 1 APOL 39.1879
nHD 0 BPOL 21.8001
QED 0.679
Synth 4.379
Natural Product Likeliness 2.922
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.909
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.66
MDCK 0.0000274
BBB 0.248
PPB 0.938844
VDSS 2.468
FU 0.0393426
CYP1A2-inh 0.461
CYP1A2-sub 0.671
CYP2c19-inh 0.455
CYP2c19-sub 0.839
CYP2c9-inh 0.258
CYP2c9-sub 0.657
CYP2d6-inh 0.644
CYP2d6-sub 0.916
CYP3a4-inh 0.812
CYP3a4-sub 0.389
CL 9.713
T12 0.124
hERG 0.018
Ames 0.01
ROA 0.197
SkinSen 0.046
Carcinogencity 0.563
EI 0.103
Respiratory 0.894
NR-Aromatase 0.403
Antiviral Yes
Prediction 0.793479