Chemoinformaics analysis of Aristola-1(10),8-Dien-2-One


Molecular Weight 216.324 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 216.151 nRing 3
Solubility: LogS -4.724 nHRing 0
Solubility: LogP 3.03 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 39.1879
nHD 0 BPOL 20.9321
QED 0.606
Synth 4.567
Natural Product Likeliness 3.063
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.996
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.74
MDCK 0.0000344
BBB 0.327
PPB 0.903148
VDSS 0.858
FU 0.067002
CYP1A2-inh 0.069
CYP1A2-sub 0.444
CYP2c19-inh 0.631
CYP2c19-sub 0.923
CYP2c9-inh 0.334
CYP2c9-sub 0.276
CYP2d6-inh 0.014
CYP2d6-sub 0.524
CYP3a4-inh 0.221
CYP3a4-sub 0.612
CL 17.77
T12 0.14
hERG 0.018
Ames 0.006
ROA 0.561
SkinSen 0.921
Carcinogencity 0.668
EI 0.018
Respiratory 0.96
NR-Aromatase 0.048
Antiviral Yes
Prediction 0.819264