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

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Chemoinformaics analysis of BRUCEANTIN


Physiochemical Properties
Molecular Weight 548.585 nRot 4
Heavy Atom Molecular Weight 512.297 nRig 29
Exact Molecular Weight 548.226 nRing 5
Solubility: LogS -3.937 nHRing 2
Solubility: LogP 1.559 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 79.5865
nHD 3 BPOL 46.5315
Medicinal Chemistry Properties
QED 0.218
Synth 6.641
Natural Product Likeliness 3.374
NR-PPAR-gamma 0.886
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.992
HIA 0.7
CACO-2 -5.29
Distribution
MDCK 0.0000928
BBB 0.88
PPB 0.742659
VDSS 0.524
Metabolism
FU 0.263448
CYP1A2-inh 0.003
CYP1A2-sub 0.834
CYP2c19-inh 0.029
CYP2c19-sub 0.779
CYP2c9-inh 0.027
CYP2c9-sub 0.031
CYP2d6-inh 0.004
CYP2d6-sub 0.108
CYP3a4-inh 0.554
CYP3a4-sub 0.444
Excretion
CL 4.066
T12 0.053
Toxicity
hERG 0.002
Ames 0.02
ROA 0.526
SkinSen 0.019
Carcinogencity 0.052
EI 0.007
Respiratory 0.175
NR-Aromatase 0.233
Antiviral Prediction
Antiviral Yes
Prediction 0.839586
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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