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

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Chemoinformaics analysis of HUMULONE


Physiochemical Properties
Molecular Weight 362.466 nRot 7
Heavy Atom Molecular Weight 332.226 nRig 12
Exact Molecular Weight 362.209 nRing 1
Solubility: LogS -2.537 nHRing 0
Solubility: LogP 4.288 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 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 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 59.0838
nHD 3 BPOL 31.8322
Medicinal Chemistry Properties
QED 0.555
Synth 4.333
Natural Product Likeliness 2.019
NR-PPAR-gamma 0.072
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.542
Pgp-sub 0.835
HIA 0.02
CACO-2 -4.683
Distribution
MDCK 0.0000202
BBB 0.019
PPB 0.927506
VDSS 1.453
Metabolism
FU 0.0553207
CYP1A2-inh 0.015
CYP1A2-sub 0.122
CYP2c19-inh 0.039
CYP2c19-sub 0.879
CYP2c9-inh 0.03
CYP2c9-sub 0.386
CYP2d6-inh 0.003
CYP2d6-sub 0.038
CYP3a4-inh 0.24
CYP3a4-sub 0.777
Excretion
CL 10.18
T12 0.212
Toxicity
hERG 0.005
Ames 0.02
ROA 0.998
SkinSen 0.075
Carcinogencity 0.298
EI 0.317
Respiratory 0.974
NR-Aromatase 0.035
Antiviral Prediction
Antiviral Yes
Prediction 0.681014
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A database of all the medicinal plants having PAN India presence.
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