Chemoinformaics analysis of 1-beta-hydroxy-2-oxopomolic acid


Molecular Weight 502.692 nRot 1
Heavy Atom Molecular Weight 456.324 nRig 28
Exact Molecular Weight 502.329 nRing 5
Solubility: LogS -3.75 nHRing 0
Solubility: LogP 3.522 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 85.5845
nHD 4 BPOL 47.8835
QED 0.396
Synth 5.274
Natural Product Likeliness 3.065
NR-PPAR-gamma 0.714
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.04
CACO-2 -5.595
MDCK 0.0000175
BBB 0.969
PPB 0.9266
VDSS 0.529
FU 0.1057
CYP1A2-inh 0.003
CYP1A2-sub 0.509
CYP2c19-inh 0.006
CYP2c19-sub 0.814
CYP2c9-inh 0.062
CYP2c9-sub 0.652
CYP2d6-inh 0.003
CYP2d6-sub 0.106
CYP3a4-inh 0.142
CYP3a4-sub 0.19
CL 2.019
T12 0.112
hERG 0.002
Ames 0.015
ROA 0.574
SkinSen 0.016
Carcinogencity 0.019
EI 0.03
Respiratory 0.975
NR-Aromatase 0.885
Antiviral Yes
Prediction 0.654476