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Chemoinformaics analysis of Picrasidine C


Physiochemical Properties
Molecular Weight 494.551 nRot 8
Heavy Atom Molecular Weight 468.343 nRig 31
Exact Molecular Weight 494.195 nRing 6
Solubility: LogS -5.792 nHRing 4
Solubility: LogP 4.312 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 4
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 26
No. of Oxygen atom 4 No. of Arom Bond 30
nHA 6 APOL 73.3746
nHD 2 BPOL 35.5794
Medicinal Chemistry Properties
QED 0.267
Synth 3.523
Natural Product Likeliness 0.775
NR-PPAR-gamma 0.916
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.973
Pgp-sub 0.316
HIA 0.013
CACO-2 -5.294
Distribution
MDCK 0.00000829
BBB 0.067
PPB 0.949678
VDSS 0.708
Metabolism
FU 0.0443217
CYP1A2-inh 0.966
CYP1A2-sub 0.985
CYP2c19-inh 0.824
CYP2c19-sub 0.483
CYP2c9-inh 0.925
CYP2c9-sub 0.79
CYP2d6-inh 0.81
CYP2d6-sub 0.896
CYP3a4-inh 0.85
CYP3a4-sub 0.911
Excretion
CL 3.69
T12 0.187
Toxicity
hERG 0.326
Ames 0.855
ROA 0.971
SkinSen 0.61
Carcinogencity 0.431
EI 0.024
Respiratory 0.989
NR-Aromatase 0.955
Antiviral Prediction
Antiviral No
Prediction 0.677364
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