Chemoinformaics analysis of Aristola-1,9-Diene


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.574 nHRing 0
Solubility: LogP 4.855 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
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 0.513
Synth 4.217
Natural Product Likeliness 3.004
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.081
Pgp-sub 0
HIA 0.003
CACO-2 -4.492
MDCK 0.0000126
BBB 0.743
PPB 0.942758
VDSS 2.784
FU 0.0503058
CYP1A2-inh 0.291
CYP1A2-sub 0.594
CYP2c19-inh 0.439
CYP2c19-sub 0.921
CYP2c9-inh 0.393
CYP2c9-sub 0.759
CYP2d6-inh 0.06
CYP2d6-sub 0.75
CYP3a4-inh 0.318
CYP3a4-sub 0.339
CL 14.487
T12 0.042
hERG 0.002
Ames 0.004
ROA 0.093
SkinSen 0.051
Carcinogencity 0.119
EI 0.364
Respiratory 0.916
NR-Aromatase 0.096
Antiviral Yes
Prediction 0.911264