Chemoinformaics analysis of BETA-CYCLOCOSTUNOLIDE


Molecular Weight 232.323 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 18
Exact Molecular Weight 232.146 nRing 3
Solubility: LogS -3.821 nHRing 1
Solubility: LogP 3.114 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 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 39.9899
nHD 0 BPOL 22.6681
QED 0.364
Synth 4.272
Natural Product Likeliness 3.424
NR-PPAR-gamma 0.222
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.64
MDCK 0.0000247
BBB 0.829
PPB 0.774205
VDSS 1.146
FU 0.210058
CYP1A2-inh 0.406
CYP1A2-sub 0.645
CYP2c19-inh 0.323
CYP2c19-sub 0.497
CYP2c9-inh 0.288
CYP2c9-sub 0.092
CYP2d6-inh 0.641
CYP2d6-sub 0.544
CYP3a4-inh 0.28
CYP3a4-sub 0.227
CL 11.814
T12 0.061
hERG 0.01
Ames 0.076
ROA 0.851
SkinSen 0.279
Carcinogencity 0.274
EI 0.314
Respiratory 0.953
NR-Aromatase 0.23
Antiviral Yes
Prediction 0.844386