Chemoinformaics analysis of Cycloartane-3,24-dione


Molecular Weight 440.712 nRot 5
Heavy Atom Molecular Weight 392.328 nRig 24
Exact Molecular Weight 440.365 nRing 5
Solubility: LogS -5.633 nHRing 0
Solubility: LogP 6.144 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 83.7101
nHD 0 BPOL 49.8899
QED 0.44
Synth 5.346
Natural Product Likeliness 2.932
NR-PPAR-gamma 0.258
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.277
Pgp-sub 0
HIA 0.01
CACO-2 -5.191
MDCK 0.0000117
BBB 0.138
PPB 0.949384
VDSS 1.344
FU 0.0141605
CYP1A2-inh 0.038
CYP1A2-sub 0.644
CYP2c19-inh 0.127
CYP2c19-sub 0.967
CYP2c9-inh 0.216
CYP2c9-sub 0.653
CYP2d6-inh 0.045
CYP2d6-sub 0.73
CYP3a4-inh 0.872
CYP3a4-sub 0.855
CL 7.05
T12 0.349
hERG 0.092
Ames 0.007
ROA 0.407
SkinSen 0.618
Carcinogencity 0.275
EI 0.049
Respiratory 0.963
NR-Aromatase 0.603
Antiviral No
Prediction 0.758621