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

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Chemoinformaics analysis of Verbenalin


Physiochemical Properties
Molecular Weight 388.369 nRot 4
Heavy Atom Molecular Weight 364.177 nRig 18
Exact Molecular Weight 388.137 nRing 3
Solubility: LogS -1.052 nHRing 2
Solubility: LogP -0.817 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 52.413
nHD 4 BPOL 32.757
Medicinal Chemistry Properties
QED 0.392
Synth 4.657
Natural Product Likeliness 1.935
NR-PPAR-gamma 0.029
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.163
HIA 0.933
CACO-2 -5.685
Distribution
MDCK 0.000200911
BBB 0.546
PPB 0.265751
VDSS 0.337
Metabolism
FU 0.581917
CYP1A2-inh 0.004
CYP1A2-sub 0.11
CYP2c19-inh 0.017
CYP2c19-sub 0.641
CYP2c9-inh 0.001
CYP2c9-sub 0.052
CYP2d6-inh 0.002
CYP2d6-sub 0.099
CYP3a4-inh 0.008
CYP3a4-sub 0.139
Excretion
CL 1.599
T12 0.482
Toxicity
hERG 0.008
Ames 0.316
ROA 0.104
SkinSen 0.079
Carcinogencity 0.26
EI 0.009
Respiratory 0.051
NR-Aromatase 0.087
Antiviral Prediction
Antiviral Yes
Prediction 0.677251
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A database of all the medicinal plants having PAN India presence.
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