Chemoinformaics analysis of Pandamarilactone 31


Molecular Weight 331.412 nRot 5
Heavy Atom Molecular Weight 306.212 nRig 17
Exact Molecular Weight 331.178 nRing 3
Solubility: LogS -1.617 nHRing 2
Solubility: LogP 2.376 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 5 APOL 52.7078
nHD 0 BPOL 31.9982
QED 0.897
Synth 4.491
Natural Product Likeliness 0.781
NR-PPAR-gamma 0.832
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.215
Pgp-sub 0.013
HIA 0.097
CACO-2 -4.762
MDCK 0.0000244
BBB 0.292
PPB 0.931545
VDSS 1.908
FU 0.0578415
CYP1A2-inh 0.023
CYP1A2-sub 0.851
CYP2c19-inh 0.041
CYP2c19-sub 0.731
CYP2c9-inh 0.186
CYP2c9-sub 0.785
CYP2d6-inh 0.01
CYP2d6-sub 0.708
CYP3a4-inh 0.406
CYP3a4-sub 0.922
CL 14.704
T12 0.881
hERG 0.015
Ames 0.008
ROA 0.612
SkinSen 0.088
Carcinogencity 0.946
EI 0.016
Respiratory 0.875
NR-Aromatase 0.854
Antiviral Yes
Prediction 0.853705