Chemoinformaics analysis of ent-17-Norkauran-16-one


Molecular Weight 274.448 nRot 0
Heavy Atom Molecular Weight 244.208 nRig 20
Exact Molecular Weight 274.23 nRing 4
Solubility: LogS -3.983 nHRing 0
Solubility: LogP 5.14 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 52.5358
nHD 0 BPOL 30.9642
QED 0.608
Synth 5.278
Natural Product Likeliness 2.915
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.921
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.794
MDCK 0.0000132
BBB 0.444
PPB 0.855776
VDSS 1.193
FU 0.0865786
CYP1A2-inh 0.071
CYP1A2-sub 0.319
CYP2c19-inh 0.107
CYP2c19-sub 0.861
CYP2c9-inh 0.268
CYP2c9-sub 0.231
CYP2d6-inh 0.032
CYP2d6-sub 0.801
CYP3a4-inh 0.85
CYP3a4-sub 0.272
CL 18.424
T12 0.141
hERG 0.053
Ames 0.01
ROA 0.812
SkinSen 0.46
Carcinogencity 0.902
EI 0.137
Respiratory 0.969
NR-Aromatase 0.087
Antiviral No
Prediction 0.668765