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

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Chemoinformaics analysis of Atisine


Physiochemical Properties
Molecular Weight 343.511 nRot 0
Heavy Atom Molecular Weight 310.247 nRig 28
Exact Molecular Weight 343.251 nRing 7
Solubility: LogS -4.127 nHRing 2
Solubility: LogP 2.489 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 58 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 5
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 61.4482
nHD 1 BPOL 36.5518
Medicinal Chemistry Properties
QED 0.683
Synth 6.56
Natural Product Likeliness 2.963
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.948
HIA 0.003
CACO-2 -5.204
Distribution
MDCK 0.00000453
BBB 0.79
PPB 0.484431
VDSS 2.265
Metabolism
FU 0.549
CYP1A2-inh 0.025
CYP1A2-sub 0.813
CYP2c19-inh 0.024
CYP2c19-sub 0.857
CYP2c9-inh 0.032
CYP2c9-sub 0.047
CYP2d6-inh 0.029
CYP2d6-sub 0.636
CYP3a4-inh 0.691
CYP3a4-sub 0.352
Excretion
CL 8.399
T12 0.153
Toxicity
hERG 0.073
Ames 0.01
ROA 0.867
SkinSen 0.267
Carcinogencity 0.4
EI 0.021
Respiratory 0.965
NR-Aromatase 0.483
Antiviral Prediction
Antiviral Yes
Prediction 0.534611
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A database of all the medicinal plants having PAN India presence.
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