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

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Chemoinformaics analysis of (+)-VELLOSIMINE


Physiochemical Properties
Molecular Weight 292.382 nRot 1
Heavy Atom Molecular Weight 272.222 nRig 24
Exact Molecular Weight 292.158 nRing 6
Solubility: LogS -2.66 nHRing 5
Solubility: LogP 2.807 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 3
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 2 APOL 48.0679
nHD 1 BPOL 23.2121
Medicinal Chemistry Properties
QED 0.647
Synth 5.27
Natural Product Likeliness 1.731
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.082
HIA 0.006
CACO-2 -4.658
Distribution
MDCK 0.0000233
BBB 0.753
PPB 0.769117
VDSS 1.741
Metabolism
FU 0.137613
CYP1A2-inh 0.315
CYP1A2-sub 0.745
CYP2c19-inh 0.132
CYP2c19-sub 0.319
CYP2c9-inh 0.072
CYP2c9-sub 0.904
CYP2d6-inh 0.491
CYP2d6-sub 0.891
CYP3a4-inh 0.743
CYP3a4-sub 0.857
Excretion
CL 9.553
T12 0.221
Toxicity
hERG 0.006
Ames 0.463
ROA 0.899
SkinSen 0.464
Carcinogencity 0.944
EI 0.014
Respiratory 0.981
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.701485
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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