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

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Chemoinformaics analysis of Bovolide


Physiochemical Properties
Molecular Weight 180.247 nRot 3
Heavy Atom Molecular Weight 164.119 nRig 1
Exact Molecular Weight 180.115 nRing 1
Solubility: LogS -1.963 nHRing 1
Solubility: LogP 2.333 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 30.6427
nHD 0 BPOL 18.6553
Medicinal Chemistry Properties
QED 0.428
Synth 1.794
Natural Product Likeliness 0.13
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0.009
HIA 0.003
CACO-2 -4.228
Distribution
MDCK 0.0000335
BBB 0.979
PPB 0.651997
VDSS 0.581
Metabolism
FU 0.5121
CYP1A2-inh 0.961
CYP1A2-sub 0.519
CYP2c19-inh 0.54
CYP2c19-sub 0.654
CYP2c9-inh 0.148
CYP2c9-sub 0.318
CYP2d6-inh 0.025
CYP2d6-sub 0.199
CYP3a4-inh 0.03
CYP3a4-sub 0.242
Excretion
CL 11.744
T12 0.819
Toxicity
hERG 0.055
Ames 0.006
ROA 0.034
SkinSen 0.758
Carcinogencity 0.152
EI 0.981
Respiratory 0.115
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.711942
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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