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

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Chemoinformaics analysis of VOACAMINE


Physiochemical Properties
Molecular Weight 704.912 nRot 5
Heavy Atom Molecular Weight 652.496 nRig 47
Exact Molecular Weight 704.394 nRing 10
Solubility: LogS -5.157 nHRing 6
Solubility: LogP 6.272 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 2
Atoms Count 104 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 52 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 2
nBridge Head 6 No. Saturated Carbocycles 1
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 3
No. of Carbon atom 43 No. of Saturated Rings 4
No. of Nitrogen atom 4 No. of Arom Atom 18
No. of Oxygen atom 5 No. of Arom Bond 20
nHA 7 APOL 114.893
nHD 2 BPOL 63.6708
Medicinal Chemistry Properties
QED 0.181
Synth 6.526
Natural Product Likeliness 1.671
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.88
HIA 0.01
CACO-2 -5.44
Distribution
MDCK 0.000012
BBB 0.77
PPB 0.960446
VDSS 1.93
Metabolism
FU 0.0468649
CYP1A2-inh 0.021
CYP1A2-sub 0.973
CYP2c19-inh 0.214
CYP2c19-sub 0.972
CYP2c9-inh 0.087
CYP2c9-sub 0.861
CYP2d6-inh 0.904
CYP2d6-sub 0.926
CYP3a4-inh 0.889
CYP3a4-sub 0.946
Excretion
CL 6.763
T12 0.014
Toxicity
hERG 0.527
Ames 0.048
ROA 0.991
SkinSen 0.009
Carcinogencity 0.126
EI 0.004
Respiratory 0.973
NR-Aromatase 0.308
Antiviral Prediction
Antiviral Yes
Prediction 0.937994
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A database of all the medicinal plants having PAN India presence.
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