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

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Chemoinformaics analysis of VELLEIN


Physiochemical Properties
Molecular Weight 392.404 nRot 5
Heavy Atom Molecular Weight 368.212 nRig 19
Exact Molecular Weight 392.147 nRing 3
Solubility: LogS -2.667 nHRing 2
Solubility: LogP 1.232 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 1
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 10
No. of Oxygen atom 8 No. of Arom Bond 11
nHA 8 APOL 55.819
nHD 4 BPOL 30.153
Medicinal Chemistry Properties
QED 0.427
Synth 3.957
Natural Product Likeliness 2.274
NR-PPAR-gamma 0.057
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.955
HIA 0.789
CACO-2 -5.575
Distribution
MDCK 0.000204626
BBB 0.51
PPB 0.695687
VDSS 1.147
Metabolism
FU 0.164484
CYP1A2-inh 0.047
CYP1A2-sub 0.084
CYP2c19-inh 0.016
CYP2c19-sub 0.24
CYP2c9-inh 0.004
CYP2c9-sub 0.436
CYP2d6-inh 0.012
CYP2d6-sub 0.26
CYP3a4-inh 0.012
CYP3a4-sub 0.056
Excretion
CL 5.073
T12 0.312
Toxicity
hERG 0.012
Ames 0.108
ROA 0.163
SkinSen 0.081
Carcinogencity 0.846
EI 0.007
Respiratory 0.055
NR-Aromatase 0.824
Antiviral Prediction
Antiviral No
Prediction 0.576993
OSADHI

A database of all the medicinal plants having PAN India presence.
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