Chemoinformaics analysis of CAMPEST-4-EN-3,6-DIONE


Molecular Weight 412.658 nRot 5
Heavy Atom Molecular Weight 368.306 nRig 22
Exact Molecular Weight 412.334 nRing 4
Solubility: LogS -5.921 nHRing 0
Solubility: LogP 5.768 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 77.7029
nHD 0 BPOL 45.8771
QED 0.449
Synth 4.734
Natural Product Likeliness 2.706
NR-PPAR-gamma 0.842
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.72
Pgp-sub 0
HIA 0.004
CACO-2 -4.955
MDCK 0.00000956
BBB 0.944
PPB 0.973998
VDSS 1.417
FU 0.0142982
CYP1A2-inh 0.039
CYP1A2-sub 0.54
CYP2c19-inh 0.103
CYP2c19-sub 0.941
CYP2c9-inh 0.14
CYP2c9-sub 0.328
CYP2d6-inh 0.002
CYP2d6-sub 0.642
CYP3a4-inh 0.363
CYP3a4-sub 0.787
CL 17.516
T12 0.07
hERG 0.015
Ames 0.016
ROA 0.565
SkinSen 0.045
Carcinogencity 0.064
EI 0.015
Respiratory 0.948
NR-Aromatase 0.113
Antiviral No
Prediction 0.658491