Chemoinformaics analysis of (-)-Isoshyobunone


Molecular Weight 220.356 nRot 2
Heavy Atom Molecular Weight 196.164 nRig 9
Exact Molecular Weight 220.183 nRing 1
Solubility: LogS -4.533 nHRing 0
Solubility: LogP 3.914 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 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 24 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 41.855
nHD 0 BPOL 24.945
QED 0.504
Synth 4.176
Natural Product Likeliness 2.495
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.427
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.474
MDCK 0.0000225
BBB 0.058
PPB 0.940727
VDSS 1.285
FU 0.0443355
CYP1A2-inh 0.352
CYP1A2-sub 0.7
CYP2c19-inh 0.608
CYP2c19-sub 0.897
CYP2c9-inh 0.418
CYP2c9-sub 0.098
CYP2d6-inh 0.407
CYP2d6-sub 0.06
CYP3a4-inh 0.903
CYP3a4-sub 0.831
CL 7.003
T12 0.149
hERG 0.019
Ames 0.033
ROA 0.586
SkinSen 0.422
Carcinogencity 0.563
EI 0.251
Respiratory 0.977
NR-Aromatase 0.031
Antiviral Yes
Prediction 0.909965