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

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Chemoinformaics analysis of Alkaloid A


Physiochemical Properties
Molecular Weight 335.4 nRot 6
Heavy Atom Molecular Weight 310.2 nRig 13
Exact Molecular Weight 335.173 nRing 2
Solubility: LogS -1.601 nHRing 2
Solubility: LogP 1.48 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 6 APOL 51.8398
nHD 1 BPOL 31.9982
Medicinal Chemistry Properties
QED 0.449
Synth 4.166
Natural Product Likeliness 2.467
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.047
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.538
Distribution
MDCK 0.0000346
BBB 0.61
PPB 0.354048
VDSS 1.306
Metabolism
FU 0.576112
CYP1A2-inh 0.145
CYP1A2-sub 0.123
CYP2c19-inh 0.13
CYP2c19-sub 0.456
CYP2c9-inh 0.045
CYP2c9-sub 0.109
CYP2d6-inh 0.777
CYP2d6-sub 0.295
CYP3a4-inh 0.246
CYP3a4-sub 0.377
Excretion
CL 9.484
T12 0.874
Toxicity
hERG 0.017
Ames 0.323
ROA 0.964
SkinSen 0.466
Carcinogencity 0.897
EI 0.065
Respiratory 0.913
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.866858
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