Chemoinformaics analysis of 6-Benzoyl-12-methyl-13-oxo-9(12)-9(12)-dihomo-18-podocarpanol


Molecular Weight 424.581 nRot 3
Heavy Atom Molecular Weight 388.293 nRig 27
Exact Molecular Weight 424.261 nRing 5
Solubility: LogS -4.818 nHRing 0
Solubility: LogP 4.123 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 67 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 72.3026
nHD 1 BPOL 39.5875
QED 0.679
Synth 5.596
Natural Product Likeliness 2.517
NR-PPAR-gamma 0.646
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.769
Pgp-sub 0
HIA 0.004
CACO-2 -4.992
MDCK 0.0000234
BBB 0.344
PPB 0.993536
VDSS 0.955
FU 0.0253143
CYP1A2-inh 0.054
CYP1A2-sub 0.276
CYP2c19-inh 0.333
CYP2c19-sub 0.868
CYP2c9-inh 0.425
CYP2c9-sub 0.378
CYP2d6-inh 0.207
CYP2d6-sub 0.135
CYP3a4-inh 0.907
CYP3a4-sub 0.42
CL 7.531
T12 0.739
hERG 0.697
Ames 0.009
ROA 0.014
SkinSen 0.829
Carcinogencity 0.109
EI 0.414
Respiratory 0.426
NR-Aromatase 0.36
Antiviral Yes
Prediction 0.874679