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

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Chemoinformaics analysis of protoveratrine B


Physiochemical Properties
Molecular Weight 809.947 nRot 8
Heavy Atom Molecular Weight 746.443 nRig 36
Exact Molecular Weight 809.42 nRing 7
Solubility: LogS -3.22 nHRing 3
Solubility: LogP 2.699 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 120 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 57 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 63 No. of Saturated Hetero Cycles 3
No. of Carbon atom 41 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 16 APOL 123.608
nHD 6 BPOL 77.064
Medicinal Chemistry Properties
QED 0.145
Synth 7.788
Natural Product Likeliness 2.51
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.546
Pgp-sub 0.997
HIA 0.904
CACO-2 -5.339
Distribution
MDCK 0.000228259
BBB 0.066
PPB 0.448009
VDSS 0.769
Metabolism
FU 0.340446
CYP1A2-inh 0.007
CYP1A2-sub 0.075
CYP2c19-inh 0.006
CYP2c19-sub 0.217
CYP2c9-inh 0.003
CYP2c9-sub 0.02
CYP2d6-inh 0.026
CYP2d6-sub 0.112
CYP3a4-inh 0.249
CYP3a4-sub 0.281
Excretion
CL 1.763
T12 0.089
Toxicity
hERG 0.564
Ames 0.025
ROA 0.533
SkinSen 0.226
Carcinogencity 0.067
EI 0.008
Respiratory 0.979
NR-Aromatase 0.423
Antiviral Prediction
Antiviral Yes
Prediction 0.844931
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