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

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Chemoinformaics analysis of protoveratrine A


Physiochemical Properties
Molecular Weight 793.948 nRot 8
Heavy Atom Molecular Weight 730.444 nRig 36
Exact Molecular Weight 793.425 nRing 7
Solubility: LogS -3.441 nHRing 3
Solubility: LogP 3.444 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 119 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 15 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 14 No. of Arom Bond 0
nHA 15 APOL 122.806
nHD 5 BPOL 77.064
Medicinal Chemistry Properties
QED 0.174
Synth 7.691
Natural Product Likeliness 2.517
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.906
Pgp-sub 0.993
HIA 0.7
CACO-2 -5.315
Distribution
MDCK 0.000211134
BBB 0.11
PPB 0.441711
VDSS 0.761
Metabolism
FU 0.347675
CYP1A2-inh 0.007
CYP1A2-sub 0.106
CYP2c19-inh 0.009
CYP2c19-sub 0.229
CYP2c9-inh 0.005
CYP2c9-sub 0.012
CYP2d6-inh 0.023
CYP2d6-sub 0.098
CYP3a4-inh 0.391
CYP3a4-sub 0.345
Excretion
CL 2.743
T12 0.03
Toxicity
hERG 0.724
Ames 0.017
ROA 0.634
SkinSen 0.235
Carcinogencity 0.179
EI 0.007
Respiratory 0.983
NR-Aromatase 0.709
Antiviral Prediction
Antiviral Yes
Prediction 0.844931
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