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

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Chemoinformaics analysis of 4-Ketopinoresinol


Physiochemical Properties
Molecular Weight 372.373 nRot 4
Heavy Atom Molecular Weight 352.213 nRig 22
Exact Molecular Weight 372.121 nRing 4
Solubility: LogS -3.513 nHRing 2
Solubility: LogP 1.887 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 52.3499
nHD 2 BPOL 27.8761
Medicinal Chemistry Properties
QED 0.797
Synth 3.712
Natural Product Likeliness 1.434
NR-PPAR-gamma 0.662
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.024
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.79
Distribution
MDCK 0.0000109
BBB 0.103
PPB 0.932164
VDSS 1.358
Metabolism
FU 0.0671432
CYP1A2-inh 0.04
CYP1A2-sub 0.822
CYP2c19-inh 0.165
CYP2c19-sub 0.593
CYP2c9-inh 0.4
CYP2c9-sub 0.872
CYP2d6-inh 0.148
CYP2d6-sub 0.821
CYP3a4-inh 0.756
CYP3a4-sub 0.538
Excretion
CL 8.85
T12 0.447
Toxicity
hERG 0.037
Ames 0.257
ROA 0.28
SkinSen 0.199
Carcinogencity 0.224
EI 0.427
Respiratory 0.067
NR-Aromatase 0.83
Antiviral Prediction
Antiviral Yes
Prediction 0.779454
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A database of all the medicinal plants having PAN India presence.
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