Chemoinformaics analysis of Pandamarilactone 32


Molecular Weight 299.37 nRot 4
Heavy Atom Molecular Weight 278.202 nRig 17
Exact Molecular Weight 299.152 nRing 3
Solubility: LogS -3.459 nHRing 2
Solubility: LogP 3.513 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 47.5687
nHD 0 BPOL 26.2493
QED 0.923
Synth 3.564
Natural Product Likeliness 0.775
NR-PPAR-gamma 0.114
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.224
Pgp-sub 0.002
HIA 0.023
CACO-2 -4.775
MDCK 0.0000249
BBB 0.025
PPB 0.972513
VDSS 0.796
FU 0.0263222
CYP1A2-inh 0.582
CYP1A2-sub 0.934
CYP2c19-inh 0.266
CYP2c19-sub 0.139
CYP2c9-inh 0.496
CYP2c9-sub 0.594
CYP2d6-inh 0.814
CYP2d6-sub 0.886
CYP3a4-inh 0.031
CYP3a4-sub 0.217
CL 8.319
T12 0.795
hERG 0.047
Ames 0.016
ROA 0.247
SkinSen 0.952
Carcinogencity 0.914
EI 0.025
Respiratory 0.829
NR-Aromatase 0.817
Antiviral Yes
Prediction 0.808452