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Chemoinformaics analysis of Picrasidine A


Physiochemical Properties
Molecular Weight 450.498 nRot 6
Heavy Atom Molecular Weight 428.322 nRig 31
Exact Molecular Weight 450.169 nRing 6
Solubility: LogS -6.146 nHRing 4
Solubility: LogP 4.714 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 4
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 26
No. of Oxygen atom 3 No. of Arom Bond 30
nHA 5 APOL 66.5654
nHD 2 BPOL 29.8306
Medicinal Chemistry Properties
QED 0.323
Synth 2.87
Natural Product Likeliness 0.588
NR-PPAR-gamma 0.931
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.93
Pgp-sub 0.281
HIA 0.01
CACO-2 -5.295
Distribution
MDCK 0.00000929
BBB 0.078
PPB 0.948333
VDSS 0.919
Metabolism
FU 0.0387476
CYP1A2-inh 0.982
CYP1A2-sub 0.971
CYP2c19-inh 0.958
CYP2c19-sub 0.179
CYP2c9-inh 0.958
CYP2c9-sub 0.912
CYP2d6-inh 0.878
CYP2d6-sub 0.898
CYP3a4-inh 0.855
CYP3a4-sub 0.673
Excretion
CL 3.897
T12 0.259
Toxicity
hERG 0.329
Ames 0.724
ROA 0.988
SkinSen 0.569
Carcinogencity 0.505
EI 0.055
Respiratory 0.992
NR-Aromatase 0.938
Antiviral Prediction
Antiviral No
Prediction 0.561612
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