Chemoinformaics analysis of clausenolide-1-ethylether


Molecular Weight 488.577 nRot 3
Heavy Atom Molecular Weight 452.289 nRig 29
Exact Molecular Weight 488.241 nRing 6
Solubility: LogS -4.491 nHRing 4
Solubility: LogP 2.923 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 71 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 3
No. of Carbon atom 27 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 8 No. of Arom Bond 5
nHA 8 APOL 75.5106
nHD 1 BPOL 46.5315
QED 0.508
Synth 5.973
Natural Product Likeliness 3.208
NR-PPAR-gamma 0.231
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.996
Pgp-sub 0.012
HIA 0.042
CACO-2 -5.301
MDCK 0.0000317
BBB 0.99
PPB 0.804223
VDSS 1.14
FU 0.217679
CYP1A2-inh 0.004
CYP1A2-sub 0.897
CYP2c19-inh 0.04
CYP2c19-sub 0.879
CYP2c9-inh 0.088
CYP2c9-sub 0.025
CYP2d6-inh 0.005
CYP2d6-sub 0.196
CYP3a4-inh 0.677
CYP3a4-sub 0.874
CL 13.848
T12 0.057
hERG 0.001
Ames 0.083
ROA 0.993
SkinSen 0.025
Carcinogencity 0.942
EI 0.023
Respiratory 0.982
NR-Aromatase 0.887
Antiviral Yes
Prediction 0.829838