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

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Chemoinformaics analysis of Petunidin


Physiochemical Properties
Molecular Weight 352.726 nRot 2
Heavy Atom Molecular Weight 339.622 nRig 17
Exact Molecular Weight 352.035 nRing 3
Solubility: LogS -3.532 nHRing 1
Solubility: LogP 2.815 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 6 APOL 43.1823
nHD 5 BPOL 16.5137
Medicinal Chemistry Properties
QED 0.364
Synth 3.074
Natural Product Likeliness 1.762
NR-PPAR-gamma 0.96
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.137
HIA 0.03
CACO-2 -5.49
Distribution
MDCK 0.00000708
BBB 0.008
PPB 0.932132
VDSS 0.662
Metabolism
FU 0.104356
CYP1A2-inh 0.732
CYP1A2-sub 0.706
CYP2c19-inh 0.025
CYP2c19-sub 0.052
CYP2c9-inh 0.113
CYP2c9-sub 0.52
CYP2d6-inh 0.068
CYP2d6-sub 0.257
CYP3a4-inh 0.091
CYP3a4-sub 0.076
Excretion
CL 12.517
T12 0.933
Toxicity
hERG 0.181
Ames 0.348
ROA 0.056
SkinSen 0.943
Carcinogencity 0.036
EI 0.932
Respiratory 0.225
NR-Aromatase 0.91
Antiviral Prediction
Antiviral Yes
Prediction 0.690786
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