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

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Chemoinformaics analysis of EPI-FRIEDELINOL


Physiochemical Properties
Molecular Weight 428.745 nRot 0
Heavy Atom Molecular Weight 376.329 nRig 26
Exact Molecular Weight 428.402 nRing 5
Solubility: LogS -6.749 nHRing 0
Solubility: LogP 7.636 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 85.5752
nHD 1 BPOL 52.1668
Medicinal Chemistry Properties
QED 0.412
Synth 4.795
Natural Product Likeliness 2.71
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.053
Pgp-sub 0
HIA 0.061
CACO-2 -5.114
Distribution
MDCK 0.00000631
BBB 0.434
PPB 0.986727
VDSS 1.687
Metabolism
FU 0.0199619
CYP1A2-inh 0.016
CYP1A2-sub 0.564
CYP2c19-inh 0.038
CYP2c19-sub 0.972
CYP2c9-inh 0.045
CYP2c9-sub 0.384
CYP2d6-inh 0.064
CYP2d6-sub 0.703
CYP3a4-inh 0.125
CYP3a4-sub 0.476
Excretion
CL 19.46
T12 0.019
Toxicity
hERG 0.015
Ames 0.052
ROA 0.065
SkinSen 0.792
Carcinogencity 0.008
EI 0.488
Respiratory 0.697
NR-Aromatase 0.531
Antiviral Prediction
Antiviral No
Prediction 0.681019
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A database of all the medicinal plants having PAN India presence.
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