Chemoinformaics analysis of BETA-APOPICROPODOPHYLLIN


Molecular Weight 396.395 nRot 4
Heavy Atom Molecular Weight 376.235 nRig 25
Exact Molecular Weight 396.121 nRing 5
Solubility: LogS -5.209 nHRing 2
Solubility: LogP 3.521 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 55.6899
nHD 0 BPOL 31.3481
QED 0.562
Synth 3.353
Natural Product Likeliness 0.662
NR-PPAR-gamma 0.18
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.027
Pgp-sub 0.079
HIA 0.004
CACO-2 -4.925
MDCK 0.0000184
BBB 0.008
PPB 0.990661
VDSS 0.728
FU 0.0104334
CYP1A2-inh 0.063
CYP1A2-sub 0.948
CYP2c19-inh 0.675
CYP2c19-sub 0.912
CYP2c9-inh 0.831
CYP2c9-sub 0.858
CYP2d6-inh 0.369
CYP2d6-sub 0.802
CYP3a4-inh 0.888
CYP3a4-sub 0.928
CL 11.673
T12 0.291
hERG 0.029
Ames 0.018
ROA 0.176
SkinSen 0.41
Carcinogencity 0.164
EI 0.61
Respiratory 0.791
NR-Aromatase 0.283
Antiviral Yes
Prediction 0.884195