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

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Chemoinformaics analysis of Futoquinol


Physiochemical Properties
Molecular Weight 354.402 nRot 6
Heavy Atom Molecular Weight 332.226 nRig 19
Exact Molecular Weight 354.147 nRing 3
Solubility: LogS -4.659 nHRing 1
Solubility: LogP 3.266 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 53.7494
nHD 0 BPOL 29.8826
Medicinal Chemistry Properties
QED 0.727
Synth 3.862
Natural Product Likeliness 1.947
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.996
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.674
Distribution
MDCK 0.0000156
BBB 0.06
PPB 0.960818
VDSS 1.064
Metabolism
FU 0.0171355
CYP1A2-inh 0.969
CYP1A2-sub 0.932
CYP2c19-inh 0.949
CYP2c19-sub 0.838
CYP2c9-inh 0.761
CYP2c9-sub 0.295
CYP2d6-inh 0.953
CYP2d6-sub 0.283
CYP3a4-inh 0.959
CYP3a4-sub 0.919
Excretion
CL 13.751
T12 0.517
Toxicity
hERG 0.084
Ames 0.029
ROA 0.037
SkinSen 0.577
Carcinogencity 0.838
EI 0.031
Respiratory 0.958
NR-Aromatase 0.809
Antiviral Prediction
Antiviral No
Prediction 0.645689
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A database of all the medicinal plants having PAN India presence.
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