Chemoinformaics analysis of Isosecotanapartholide


Molecular Weight 278.304 nRot 4
Heavy Atom Molecular Weight 260.16 nRig 15
Exact Molecular Weight 278.115 nRing 2
Solubility: LogS -1.846 nHRing 1
Solubility: LogP 0.558 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 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 41.0623
nHD 1 BPOL 22.3977
QED 0.439
Synth 4.346
Natural Product Likeliness 2.18
NR-PPAR-gamma 0.715
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.137
CACO-2 -4.638
MDCK 0.0000463
BBB 0.236
PPB 0.519137
VDSS 0.373
FU 0.585139
CYP1A2-inh 0.045
CYP1A2-sub 0.405
CYP2c19-inh 0.034
CYP2c19-sub 0.201
CYP2c9-inh 0.059
CYP2c9-sub 0.179
CYP2d6-inh 0.013
CYP2d6-sub 0.275
CYP3a4-inh 0.052
CYP3a4-sub 0.266
CL 11.773
T12 0.869
hERG 0.008
Ames 0.01
ROA 0.855
SkinSen 0.58
Carcinogencity 0.15
EI 0.178
Respiratory 0.808
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.814307