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

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Chemoinformaics analysis of HOVENINE A


Physiochemical Properties
Molecular Weight 486.657 nRot 8
Heavy Atom Molecular Weight 444.321 nRig 21
Exact Molecular Weight 486.321 nRing 3
Solubility: LogS -4.252 nHRing 2
Solubility: LogP 4.229 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 35 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 80.7033
nHD 4 BPOL 48.7547
Medicinal Chemistry Properties
QED 0.515
Synth 5.655
Natural Product Likeliness 1.59
NR-PPAR-gamma 0.777
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.988
Pgp-sub 0.247
HIA 0.084
CACO-2 -4.908
Distribution
MDCK 0.0000141
BBB 0.239
PPB 0.916496
VDSS 0.848
Metabolism
FU 0.0299536
CYP1A2-inh 0.035
CYP1A2-sub 0.087
CYP2c19-inh 0.672
CYP2c19-sub 0.418
CYP2c9-inh 0.86
CYP2c9-sub 0.239
CYP2d6-inh 0.351
CYP2d6-sub 0.635
CYP3a4-inh 0.947
CYP3a4-sub 0.329
Excretion
CL 2.764
T12 0.111
Toxicity
hERG 0.551
Ames 0.034
ROA 0.6
SkinSen 0.042
Carcinogencity 0.052
EI 0.007
Respiratory 0.516
NR-Aromatase 0.304
Antiviral Prediction
Antiviral Yes
Prediction 0.708996
OSADHI

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