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Chemoinformaics analysis of Picrasidine Q


Physiochemical Properties
Molecular Weight 266.256 nRot 1
Heavy Atom Molecular Weight 256.176 nRig 20
Exact Molecular Weight 266.069 nRing 4
Solubility: LogS -3.945 nHRing 3
Solubility: LogP 2.399 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 3
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 3 No. of Arom Bond 19
nHA 5 APOL 36.3239
nHD 1 BPOL 15.4861
Medicinal Chemistry Properties
QED 0.573
Synth 2.494
Natural Product Likeliness 0.377
NR-PPAR-gamma 0.952
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0
HIA 0.008
CACO-2 -4.873
Distribution
MDCK 0.0000231
BBB 0.473
PPB 0.961842
VDSS 0.443
Metabolism
FU 0.0320161
CYP1A2-inh 0.973
CYP1A2-sub 0.897
CYP2c19-inh 0.519
CYP2c19-sub 0.695
CYP2c9-inh 0.63
CYP2c9-sub 0.835
CYP2d6-inh 0.101
CYP2d6-sub 0.571
CYP3a4-inh 0.293
CYP3a4-sub 0.354
Excretion
CL 3.097
T12 0.649
Toxicity
hERG 0.038
Ames 0.927
ROA 0.096
SkinSen 0.133
Carcinogencity 0.962
EI 0.475
Respiratory 0.86
NR-Aromatase 0.52
Antiviral Prediction
Antiviral Yes
Prediction 0.614755
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