Chemoinformaics analysis of beta-Peltatin A methyl ether


Molecular Weight 428.437 nRot 5
Heavy Atom Molecular Weight 404.245 nRig 26
Exact Molecular Weight 428.147 nRing 5
Solubility: LogS -4.283 nHRing 2
Solubility: LogP 2.758 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 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 60.829
nHD 0 BPOL 37.097
QED 0.673
Synth 3.736
Natural Product Likeliness 1.518
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.995
Pgp-sub 0
HIA 0.002
CACO-2 -4.825
MDCK 0.0000328
BBB 0.044
PPB 0.947684
VDSS 0.879
FU 0.0524212
CYP1A2-inh 0.059
CYP1A2-sub 0.984
CYP2c19-inh 0.868
CYP2c19-sub 0.912
CYP2c9-inh 0.772
CYP2c9-sub 0.841
CYP2d6-inh 0.091
CYP2d6-sub 0.638
CYP3a4-inh 0.941
CYP3a4-sub 0.928
CL 8.362
T12 0.204
hERG 0.173
Ames 0.057
ROA 0.091
SkinSen 0.206
Carcinogencity 0.08
EI 0.071
Respiratory 0.776
NR-Aromatase 0.545
Antiviral Yes
Prediction 0.786415