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

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Chemoinformaics analysis of Ochropposine


Physiochemical Properties
Molecular Weight 411.478 nRot 3
Heavy Atom Molecular Weight 384.262 nRig 26
Exact Molecular Weight 411.191 nRing 5
Solubility: LogS -3.342 nHRing 4
Solubility: LogP 3.349 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 30 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 5 No. of Arom Bond 10
nHA 5 APOL 62.6234
nHD 1 BPOL 37.1786
Medicinal Chemistry Properties
QED 0.621
Synth 4.404
Natural Product Likeliness 1.19
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.121
Pgp-sub 0.939
HIA 0.008
CACO-2 -5.252
Distribution
MDCK 0.0000277
BBB 0.981
PPB 0.790294
VDSS 1.473
Metabolism
FU 0.215897
CYP1A2-inh 0.719
CYP1A2-sub 0.717
CYP2c19-inh 0.048
CYP2c19-sub 0.688
CYP2c9-inh 0.047
CYP2c9-sub 0.215
CYP2d6-inh 0.755
CYP2d6-sub 0.838
CYP3a4-inh 0.573
CYP3a4-sub 0.803
Excretion
CL 7.619
T12 0.528
Toxicity
hERG 0.46
Ames 0.864
ROA 0.925
SkinSen 0.568
Carcinogencity 0.971
EI 0.041
Respiratory 0.974
NR-Aromatase 0.098
Antiviral Prediction
Antiviral Yes
Prediction 0.798807
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A database of all the medicinal plants having PAN India presence.
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