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

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Chemoinformaics analysis of Vilasinin


Physiochemical Properties
Molecular Weight 428.569 nRot 1
Heavy Atom Molecular Weight 392.281 nRig 28
Exact Molecular Weight 428.256 nRing 6
Solubility: LogS -3.903 nHRing 2
Solubility: LogP 2.762 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 67 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 5 No. of Arom Bond 5
nHA 5 APOL 71.4345
nHD 3 BPOL 39.5875
Medicinal Chemistry Properties
QED 0.595
Synth 5.403
Natural Product Likeliness 3.665
NR-PPAR-gamma 0.595
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.108
Pgp-sub 0.032
HIA 0.249
CACO-2 -4.86
Distribution
MDCK 0.0000755
BBB 0.977
PPB 0.926736
VDSS 1.807
Metabolism
FU 0.105498
CYP1A2-inh 0.005
CYP1A2-sub 0.297
CYP2c19-inh 0.009
CYP2c19-sub 0.702
CYP2c9-inh 0.06
CYP2c9-sub 0.09
CYP2d6-inh 0.004
CYP2d6-sub 0.307
CYP3a4-inh 0.168
CYP3a4-sub 0.303
Excretion
CL 10.601
T12 0.029
Toxicity
hERG 0.004
Ames 0.015
ROA 0.903
SkinSen 0.023
Carcinogencity 0.124
EI 0.029
Respiratory 0.977
NR-Aromatase 0.847
Antiviral Prediction
Antiviral Yes
Prediction 0.873786
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