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

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Chemoinformaics analysis of bruceolide


Physiochemical Properties
Molecular Weight 438.429 nRot 1
Heavy Atom Molecular Weight 412.221 nRig 27
Exact Molecular Weight 438.153 nRing 5
Solubility: LogS -2.446 nHRing 2
Solubility: LogP -0.314 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 60.4266
nHD 4 BPOL 33.8954
Medicinal Chemistry Properties
QED 0.321
Synth 6.53
Natural Product Likeliness 3.474
NR-PPAR-gamma 0.34
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.929
Pgp-sub 0.954
HIA 0.874
CACO-2 -5.381
Distribution
MDCK 0.000095
BBB 0.587
PPB 0.350164
VDSS 0.354
Metabolism
FU 0.589933
CYP1A2-inh 0.002
CYP1A2-sub 0.906
CYP2c19-inh 0.007
CYP2c19-sub 0.688
CYP2c9-inh 0.002
CYP2c9-sub 0.057
CYP2d6-inh 0.002
CYP2d6-sub 0.128
CYP3a4-inh 0.035
CYP3a4-sub 0.154
Excretion
CL 3.732
T12 0.143
Toxicity
hERG 0.003
Ames 0.04
ROA 0.368
SkinSen 0.013
Carcinogencity 0.037
EI 0.006
Respiratory 0.187
NR-Aromatase 0.02
Antiviral Prediction
Antiviral Yes
Prediction 0.679785
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