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

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Chemoinformaics analysis of Vakognavine[neutral]


Physiochemical Properties
Molecular Weight 619.667 nRot 6
Heavy Atom Molecular Weight 582.371 nRig 35
Exact Molecular Weight 619.242 nRing 9
Solubility: LogS -3.146 nHRing 2
Solubility: LogP 1.811 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 6
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 6
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 2
No. of Carbon atom 34 No. of Saturated Rings 8
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 11 APOL 90.5713
nHD 0 BPOL 50.9807
Medicinal Chemistry Properties
QED 0.263
Synth 7.486
Natural Product Likeliness 1.672
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.532
HIA 0.036
CACO-2 -5.275
Distribution
MDCK 0.0000627
BBB 0.165
PPB 0.4183
VDSS 1.493
Metabolism
FU 0.488563
CYP1A2-inh 0.01
CYP1A2-sub 0.036
CYP2c19-inh 0.022
CYP2c19-sub 0.181
CYP2c9-inh 0.007
CYP2c9-sub 0.024
CYP2d6-inh 0.723
CYP2d6-sub 0.095
CYP3a4-inh 0.536
CYP3a4-sub 0.597
Excretion
CL 5.408
T12 0.139
Toxicity
hERG 0.023
Ames 0.017
ROA 0.762
SkinSen 0.872
Carcinogencity 0.136
EI 0.032
Respiratory 0.986
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.910235
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