Chemoinformaics analysis of Calpaurine


Molecular Weight 389.452 nRot 2
Heavy Atom Molecular Weight 362.236 nRig 27
Exact Molecular Weight 389.195 nRing 5
Solubility: LogS -2.017 nHRing 5
Solubility: LogP 0.323 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 4
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 3 No. of Arom Atom 5
No. of Oxygen atom 5 No. of Arom Bond 5
nHA 6 APOL 58.7134
nHD 3 BPOL 34.5486
QED 0.614
Synth 5.309
Natural Product Likeliness 1.04
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.022
HIA 0.962
CACO-2 -5.633
MDCK 0.0000258
BBB 0.522
PPB 0.168756
VDSS 1.607
FU 0.706484
CYP1A2-inh 0.009
CYP1A2-sub 0.052
CYP2c19-inh 0.019
CYP2c19-sub 0.065
CYP2c9-inh 0.001
CYP2c9-sub 0.665
CYP2d6-inh 0.151
CYP2d6-sub 0.364
CYP3a4-inh 0.01
CYP3a4-sub 0.232
CL 6.289
T12 0.592
hERG 0.073
Ames 0.005
ROA 0.02
SkinSen 0.057
Carcinogencity 0.066
EI 0.01
Respiratory 0.285
NR-Aromatase 0.003
Antiviral No
Prediction 0.529398