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

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Chemoinformaics analysis of Bulbocapnine


Physiochemical Properties
Molecular Weight 325.364 nRot 1
Heavy Atom Molecular Weight 306.212 nRig 24
Exact Molecular Weight 325.131 nRing 5
Solubility: LogS -2.055 nHRing 2
Solubility: LogP 2.63 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 48.7071
nHD 1 BPOL 25.9789
Medicinal Chemistry Properties
QED 0.874
Synth 3.26
Natural Product Likeliness 1.739
NR-PPAR-gamma 0.017
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.021
Pgp-sub 0.268
HIA 0.002
CACO-2 -4.729
Distribution
MDCK 0.0000234
BBB 0.966
PPB 0.953534
VDSS 1.714
Metabolism
FU 0.0490828
CYP1A2-inh 0.731
CYP1A2-sub 0.902
CYP2c19-inh 0.257
CYP2c19-sub 0.861
CYP2c9-inh 0.02
CYP2c9-sub 0.674
CYP2d6-inh 0.566
CYP2d6-sub 0.927
CYP3a4-inh 0.424
CYP3a4-sub 0.901
Excretion
CL 15.636
T12 0.24
Toxicity
hERG 0.592
Ames 0.769
ROA 0.636
SkinSen 0.398
Carcinogencity 0.661
EI 0.01
Respiratory 0.848
NR-Aromatase 0.023
Antiviral Prediction
Antiviral Yes
Prediction 0.80011
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