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

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Chemoinformaics analysis of Convicine


Physiochemical Properties
Molecular Weight 305.243 nRot 3
Heavy Atom Molecular Weight 290.123 nRig 14
Exact Molecular Weight 305.086 nRing 2
Solubility: LogS -2.441 nHRing 2
Solubility: LogP -2.606 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 9 APOL 36.4179
nHD 7 BPOL 20.8261
Medicinal Chemistry Properties
QED 0.29
Synth 4.04
Natural Product Likeliness 1.628
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.843
HIA 0.958
CACO-2 -6.278
Distribution
MDCK 0.000504748
BBB 0.7
PPB 0.136873
VDSS 0.305
Metabolism
FU 0.79193
CYP1A2-inh 0.01
CYP1A2-sub 0.228
CYP2c19-inh 0.014
CYP2c19-sub 0.046
CYP2c9-inh 0.001
CYP2c9-sub 0.029
CYP2d6-inh 0
CYP2d6-sub 0.027
CYP3a4-inh 0.005
CYP3a4-sub 0.014
Excretion
CL 2.129
T12 0.842
Toxicity
hERG 0.012
Ames 0.192
ROA 0.119
SkinSen 0.038
Carcinogencity 0.034
EI 0.01
Respiratory 0.025
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.634071
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