Chemoinformaics analysis of 3-O-methyl-isosecotanapartholide


Molecular Weight 292.331 nRot 5
Heavy Atom Molecular Weight 272.171 nRig 14
Exact Molecular Weight 292.131 nRing 2
Solubility: LogS -2.286 nHRing 1
Solubility: LogP 0.435 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 44.0659
nHD 0 BPOL 26.1401
QED 0.57
Synth 4.276
Natural Product Likeliness 2.498
NR-PPAR-gamma 0.965
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.046
Pgp-sub 0.001
HIA 0.174
CACO-2 -4.619
MDCK 0.0000184
BBB 0.887
PPB 0.698699
VDSS 0.483
FU 0.300816
CYP1A2-inh 0.044
CYP1A2-sub 0.257
CYP2c19-inh 0.123
CYP2c19-sub 0.815
CYP2c9-inh 0.084
CYP2c9-sub 0.068
CYP2d6-inh 0.006
CYP2d6-sub 0.348
CYP3a4-inh 0.03
CYP3a4-sub 0.352
CL 7.994
T12 0.421
hERG 0.01
Ames 0.081
ROA 0.477
SkinSen 0.552
Carcinogencity 0.813
EI 0.109
Respiratory 0.919
NR-Aromatase 0.839
Antiviral Yes
Prediction 0.810793