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

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Chemoinformaics analysis of 7-Oxohinokinin


Physiochemical Properties
Molecular Weight 368.341 nRot 4
Heavy Atom Molecular Weight 352.213 nRig 27
Exact Molecular Weight 368.09 nRing 5
Solubility: LogS -5.019 nHRing 3
Solubility: LogP 3.3 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 3
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 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 49.6827
nHD 0 BPOL 26.4673
Medicinal Chemistry Properties
QED 0.466
Synth 3.332
Natural Product Likeliness 0.664
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.994
Pgp-sub 0
HIA 0.001
CACO-2 -4.938
Distribution
MDCK 0.0000525
BBB 0.42
PPB 0.984616
VDSS 0.736
Metabolism
FU 0.0447903
CYP1A2-inh 0.981
CYP1A2-sub 0.14
CYP2c19-inh 0.979
CYP2c19-sub 0.124
CYP2c9-inh 0.913
CYP2c9-sub 0.81
CYP2d6-inh 0.975
CYP2d6-sub 0.815
CYP3a4-inh 0.975
CYP3a4-sub 0.334
Excretion
CL 14.894
T12 0.204
Toxicity
hERG 0.128
Ames 0.175
ROA 0.168
SkinSen 0.206
Carcinogencity 0.812
EI 0.24
Respiratory 0.045
NR-Aromatase 0.064
Antiviral Prediction
Antiviral No
Prediction 0.61027
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A database of all the medicinal plants having PAN India presence.
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