Chemoinformaics analysis of PRZEWALSKINIC ACID A


Molecular Weight 358.302 nRot 4
Heavy Atom Molecular Weight 344.19 nRig 19
Exact Molecular Weight 358.069 nRing 3
Solubility: LogS -3.777 nHRing 1
Solubility: LogP 1.665 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 6 APOL 45.8111
nHD 5 BPOL 17.5169
QED 0.413
Synth 3.55
Natural Product Likeliness 1.474
NR-PPAR-gamma 0.873
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.004
HIA 0.031
CACO-2 -6.071
MDCK 0.00000621
BBB 0.026
PPB 0.973868
VDSS 0.362
FU 0.0371285
CYP1A2-inh 0.029
CYP1A2-sub 0.055
CYP2c19-inh 0.026
CYP2c19-sub 0.041
CYP2c9-inh 0.495
CYP2c9-sub 0.72
CYP2d6-inh 0.01
CYP2d6-sub 0.129
CYP3a4-inh 0.042
CYP3a4-sub 0.066
CL 1.268
T12 0.909
hERG 0.022
Ames 0.023
ROA 0.491
SkinSen 0.921
Carcinogencity 0.217
EI 0.364
Respiratory 0.088
NR-Aromatase 0.08
Antiviral Yes
Prediction 0.860948