Chemoinformaics analysis of PSEUDOPELLETIERINE


Molecular Weight 153.225 nRot 0
Heavy Atom Molecular Weight 138.105 nRig 11
Exact Molecular Weight 153.115 nRing 2
Solubility: LogS -0.707 nHRing 2
Solubility: LogP 0.538 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 2
No. of Carbon atom 9 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 26.9339
nHD 0 BPOL 17.6261
QED 0.521
Synth 3.853
Natural Product Likeliness 0.669
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.029
HIA 0.023
CACO-2 -4.609
MDCK 0.0000142
BBB 0.651
PPB 0.219537
VDSS 1.583
FU 0.872061
CYP1A2-inh 0.021
CYP1A2-sub 0.114
CYP2c19-inh 0.028
CYP2c19-sub 0.884
CYP2c9-inh 0.002
CYP2c9-sub 0.095
CYP2d6-inh 0.745
CYP2d6-sub 0.882
CYP3a4-inh 0.003
CYP3a4-sub 0.455
CL 12.291
T12 0.705
hERG 0.034
Ames 0.656
ROA 0.307
SkinSen 0.512
Carcinogencity 0.686
EI 0.033
Respiratory 0.946
NR-Aromatase 0.002
Antiviral No
Prediction 0.924875