Chemoinformaics analysis of Picropodopyllotoxone


Molecular Weight 412.394 nRot 4
Heavy Atom Molecular Weight 392.234 nRig 25
Exact Molecular Weight 412.116 nRing 5
Solubility: LogS -4.707 nHRing 2
Solubility: LogP 2.415 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 8 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 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 56.4919
nHD 0 BPOL 32.2161
QED 0.672
Synth 3.331
Natural Product Likeliness 1.172
NR-PPAR-gamma 0.46
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.059
Pgp-sub 0.199
HIA 0.004
CACO-2 -5.008
MDCK 0.0000427
BBB 0.035
PPB 0.876518
VDSS 0.716
FU 0.0875802
CYP1A2-inh 0.334
CYP1A2-sub 0.976
CYP2c19-inh 0.178
CYP2c19-sub 0.829
CYP2c9-inh 0.066
CYP2c9-sub 0.77
CYP2d6-inh 0.255
CYP2d6-sub 0.876
CYP3a4-inh 0.525
CYP3a4-sub 0.36
CL 6.963
T12 0.559
hERG 0.046
Ames 0.59
ROA 0.07
SkinSen 0.298
Carcinogencity 0.408
EI 0.022
Respiratory 0.901
NR-Aromatase 0.823
Antiviral Yes
Prediction 0.850001