Chemoinformaics analysis of Precondylocarpine


Molecular Weight 352.434 nRot 2
Heavy Atom Molecular Weight 328.242 nRig 28
Exact Molecular Weight 352.179 nRing 5
Solubility: LogS -6.014 nHRing 3
Solubility: LogP 6.93 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 5 APOL 55.679
nHD 1 BPOL 29.531
QED 0.263
Synth 4.889
Natural Product Likeliness 2.275
NR-PPAR-gamma 0.946
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.996
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.831
MDCK 0.000016
BBB 0.737
PPB 0.996909
VDSS 1.652
FU 0.00805304
CYP1A2-inh 0.016
CYP1A2-sub 0.381
CYP2c19-inh 0.17
CYP2c19-sub 0.723
CYP2c9-inh 0.112
CYP2c9-sub 0.958
CYP2d6-inh 0.001
CYP2d6-sub 0.125
CYP3a4-inh 0.372
CYP3a4-sub 0.691
CL 15.741
T12 0.014
hERG 0.019
Ames 0.012
ROA 0.85
SkinSen 0.118
Carcinogencity 0.03
EI 0.009
Respiratory 0.587
NR-Aromatase 0.751
Antiviral No
Prediction 0.594421