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

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Chemoinformaics analysis of Ajadinine


Physiochemical Properties
Molecular Weight 626.703 nRot 8
Heavy Atom Molecular Weight 584.367 nRig 33
Exact Molecular Weight 626.284 nRing 7
Solubility: LogS -4.216 nHRing 1
Solubility: LogP 2.117 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 87 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 45 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 11 APOL 93.3353
nHD 3 BPOL 55.1287
Medicinal Chemistry Properties
QED 0.363
Synth 7.259
Natural Product Likeliness 2.412
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.994
Pgp-sub 0.999
HIA 0.726
CACO-2 -5.524
Distribution
MDCK 0.0000631
BBB 0.155
PPB 0.317047
VDSS 0.941
Metabolism
FU 0.423844
CYP1A2-inh 0.005
CYP1A2-sub 0.959
CYP2c19-inh 0.007
CYP2c19-sub 0.331
CYP2c9-inh 0.007
CYP2c9-sub 0.009
CYP2d6-inh 0.005
CYP2d6-sub 0.104
CYP3a4-inh 0.512
CYP3a4-sub 0.636
Excretion
CL 2.305
T12 0.585
Toxicity
hERG 0.196
Ames 0.051
ROA 0.095
SkinSen 0.229
Carcinogencity 0.08
EI 0.016
Respiratory 0.98
NR-Aromatase 0.676
Antiviral Prediction
Antiviral Yes
Prediction 0.843748
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