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

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Chemoinformaics analysis of Otobanone


Physiochemical Properties
Molecular Weight 338.359 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 26
Exact Molecular Weight 338.115 nRing 5
Solubility: LogS -6.519 nHRing 2
Solubility: LogP 4.506 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 49.4123
nHD 0 BPOL 25.8697
Medicinal Chemistry Properties
QED 0.793
Synth 3.698
Natural Product Likeliness 1.309
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.108
Pgp-sub 0
HIA 0.001
CACO-2 -4.863
Distribution
MDCK 0.0000377
BBB 0.055
PPB 0.991963
VDSS 0.986
Metabolism
FU 0.0126528
CYP1A2-inh 0.887
CYP1A2-sub 0.553
CYP2c19-inh 0.979
CYP2c19-sub 0.67
CYP2c9-inh 0.93
CYP2c9-sub 0.865
CYP2d6-inh 0.964
CYP2d6-sub 0.896
CYP3a4-inh 0.97
CYP3a4-sub 0.735
Excretion
CL 16.729
T12 0.07
Toxicity
hERG 0.023
Ames 0.468
ROA 0.156
SkinSen 0.042
Carcinogencity 0.898
EI 0.068
Respiratory 0.867
NR-Aromatase 0.173
Antiviral Prediction
Antiviral Yes
Prediction 0.739542
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A database of all the medicinal plants having PAN India presence.
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