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

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Chemoinformaics analysis of Picrasin C


Physiochemical Properties
Molecular Weight 422.518 nRot 2
Heavy Atom Molecular Weight 388.246 nRig 23
Exact Molecular Weight 422.23 nRing 4
Solubility: LogS -3.718 nHRing 1
Solubility: LogP 2.961 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 64 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 66.695
nHD 1 BPOL 41.921
Medicinal Chemistry Properties
QED 0.681
Synth 5.239
Natural Product Likeliness 3.245
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.983
HIA 0.452
CACO-2 -5.063
Distribution
MDCK 0.000102248
BBB 0.657
PPB 0.243806
VDSS 0.502
Metabolism
FU 0.424558
CYP1A2-inh 0.024
CYP1A2-sub 0.133
CYP2c19-inh 0.01
CYP2c19-sub 0.691
CYP2c9-inh 0.004
CYP2c9-sub 0.026
CYP2d6-inh 0.011
CYP2d6-sub 0.085
CYP3a4-inh 0.239
CYP3a4-sub 0.464
Excretion
CL 12.569
T12 0.842
Toxicity
hERG 0.064
Ames 0.022
ROA 0.863
SkinSen 0.151
Carcinogencity 0.215
EI 0.049
Respiratory 0.98
NR-Aromatase 0.017
Antiviral Prediction
Antiviral Yes
Prediction 0.697686
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