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

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Chemoinformaics analysis of (+)-Verrucosin


Physiochemical Properties
Molecular Weight 344.407 nRot 4
Heavy Atom Molecular Weight 320.215 nRig 17
Exact Molecular Weight 344.162 nRing 3
Solubility: LogS -3.871 nHRing 1
Solubility: LogP 3.854 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 53.413
nHD 2 BPOL 29.285
Medicinal Chemistry Properties
QED 0.87
Synth 3.409
Natural Product Likeliness 1.031
NR-PPAR-gamma 0.315
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.037
HIA 0.005
CACO-2 -4.709
Distribution
MDCK 0.0000238
BBB 0.06
PPB 0.956874
VDSS 0.85
Metabolism
FU 0.0494929
CYP1A2-inh 0.172
CYP1A2-sub 0.955
CYP2c19-inh 0.794
CYP2c19-sub 0.694
CYP2c9-inh 0.859
CYP2c9-sub 0.94
CYP2d6-inh 0.493
CYP2d6-sub 0.908
CYP3a4-inh 0.763
CYP3a4-sub 0.526
Excretion
CL 13.153
T12 0.546
Toxicity
hERG 0.045
Ames 0.207
ROA 0.099
SkinSen 0.873
Carcinogencity 0.26
EI 0.938
Respiratory 0.926
NR-Aromatase 0.5
Antiviral Prediction
Antiviral No
Prediction 0.520458
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A database of all the medicinal plants having PAN India presence.
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