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

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Chemoinformaics analysis of Picein


Physiochemical Properties
Molecular Weight 298.291 nRot 4
Heavy Atom Molecular Weight 280.147 nRig 13
Exact Molecular Weight 298.105 nRing 2
Solubility: LogS -1.401 nHRing 1
Solubility: LogP -0.762 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 40.9963
nHD 4 BPOL 22.3977
Medicinal Chemistry Properties
QED 0.53
Synth 3.275
Natural Product Likeliness 1.445
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.037
HIA 0.821
CACO-2 -5.411
Distribution
MDCK 0.000225436
BBB 0.74
PPB 0.373816
VDSS 0.38
Metabolism
FU 0.495184
CYP1A2-inh 0.06
CYP1A2-sub 0.056
CYP2c19-inh 0.018
CYP2c19-sub 0.202
CYP2c9-inh 0.001
CYP2c9-sub 0.214
CYP2d6-inh 0.003
CYP2d6-sub 0.262
CYP3a4-inh 0.007
CYP3a4-sub 0.063
Excretion
CL 1.713
T12 0.432
Toxicity
hERG 0.052
Ames 0.151
ROA 0.048
SkinSen 0.047
Carcinogencity 0.8
EI 0.024
Respiratory 0.019
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.848698
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A database of all the medicinal plants having PAN India presence.
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