OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Picrasin F


Physiochemical Properties
Molecular Weight 422.474 nRot 1
Heavy Atom Molecular Weight 392.234 nRig 26
Exact Molecular Weight 422.194 nRing 5
Solubility: LogS -4.053 nHRing 2
Solubility: LogP 1.735 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 60 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 63.1598
nHD 2 BPOL 38.7762
Medicinal Chemistry Properties
QED 0.601
Synth 5.544
Natural Product Likeliness 3.378
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.996
Pgp-sub 0.089
HIA 0.007
CACO-2 -5.218
Distribution
MDCK 0.0000406
BBB 0.831
PPB 0.33503
VDSS 0.801
Metabolism
FU 0.48606
CYP1A2-inh 0.03
CYP1A2-sub 0.95
CYP2c19-inh 0.025
CYP2c19-sub 0.654
CYP2c9-inh 0.012
CYP2c9-sub 0.016
CYP2d6-inh 0.004
CYP2d6-sub 0.075
CYP3a4-inh 0.741
CYP3a4-sub 0.518
Excretion
CL 4.016
T12 0.336
Toxicity
hERG 0.097
Ames 0.009
ROA 0.612
SkinSen 0.575
Carcinogencity 0.87
EI 0.023
Respiratory 0.982
NR-Aromatase 0.899
Antiviral Prediction
Antiviral Yes
Prediction 0.66481
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