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

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Chemoinformaics analysis of VOACRYPTINE


Physiochemical Properties
Molecular Weight 352.434 nRot 2
Heavy Atom Molecular Weight 328.242 nRig 25
Exact Molecular Weight 352.179 nRing 6
Solubility: LogS -3.044 nHRing 4
Solubility: LogP 2.394 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 55.679
nHD 1 BPOL 29.829
Medicinal Chemistry Properties
QED 0.844
Synth 5.058
Natural Product Likeliness 1.319
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.022
Pgp-sub 0.063
HIA 0.007
CACO-2 -4.885
Distribution
MDCK 0.0000199
BBB 0.992
PPB 0.771425
VDSS 2.337
Metabolism
FU 0.207194
CYP1A2-inh 0.125
CYP1A2-sub 0.946
CYP2c19-inh 0.483
CYP2c19-sub 0.925
CYP2c9-inh 0.048
CYP2c9-sub 0.831
CYP2d6-inh 0.919
CYP2d6-sub 0.915
CYP3a4-inh 0.812
CYP3a4-sub 0.858
Excretion
CL 15.651
T12 0.475
Toxicity
hERG 0.051
Ames 0.04
ROA 0.923
SkinSen 0.065
Carcinogencity 0.679
EI 0.021
Respiratory 0.934
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.562616
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A database of all the medicinal plants having PAN India presence.
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