Chemoinformaics analysis of 1(10)-Aristolen-2-one


Molecular Weight 218.34 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 14
Exact Molecular Weight 218.167 nRing 3
Solubility: LogS -4.717 nHRing 0
Solubility: LogP 3.583 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 38 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 2
No. of Hydrogen atom 22 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 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
QED 0.607
Synth 4.194
Natural Product Likeliness 3.065
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.988
Pgp-sub 0
HIA 0.003
CACO-2 -4.764
MDCK 0.0000225
BBB 0.078
PPB 0.917848
VDSS 0.509
FU 0.118021
CYP1A2-inh 0.373
CYP1A2-sub 0.436
CYP2c19-inh 0.796
CYP2c19-sub 0.904
CYP2c9-inh 0.519
CYP2c9-sub 0.708
CYP2d6-inh 0.023
CYP2d6-sub 0.587
CYP3a4-inh 0.091
CYP3a4-sub 0.522
CL 10.21
T12 0.645
hERG 0.02
Ames 0.007
ROA 0.069
SkinSen 0.927
Carcinogencity 0.158
EI 0.927
Respiratory 0.923
NR-Aromatase 0.652
Antiviral Yes
Prediction 0.870764