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

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Chemoinformaics analysis of BRUCEANIC-ACID-D


Physiochemical Properties
Molecular Weight 568.572 nRot 7
Heavy Atom Molecular Weight 532.284 nRig 24
Exact Molecular Weight 568.216 nRing 4
Solubility: LogS -2.05 nHRing 2
Solubility: LogP 0.289 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 76 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 13 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 27 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 13 APOL 79.5205
nHD 3 BPOL 49.1355
Medicinal Chemistry Properties
QED 0.197
Synth 6.54
Natural Product Likeliness 2.918
NR-PPAR-gamma 0.107
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.992
Pgp-sub 0.995
HIA 0.934
CACO-2 -5.339
Distribution
MDCK 0.000128676
BBB 0.49
PPB 0.278867
VDSS 0.378
Metabolism
FU 0.632219
CYP1A2-inh 0.001
CYP1A2-sub 0.329
CYP2c19-inh 0.009
CYP2c19-sub 0.785
CYP2c9-inh 0.004
CYP2c9-sub 0.054
CYP2d6-inh 0.002
CYP2d6-sub 0.118
CYP3a4-inh 0.065
CYP3a4-sub 0.47
Excretion
CL 2.801
T12 0.401
Toxicity
hERG 0.004
Ames 0.015
ROA 0.634
SkinSen 0.007
Carcinogencity 0.049
EI 0.006
Respiratory 0.028
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.76123
OSADHI

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