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

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Chemoinformaics analysis of BRUCEANTINOL


Physiochemical Properties
Molecular Weight 606.621 nRot 5
Heavy Atom Molecular Weight 568.317 nRig 30
Exact Molecular Weight 606.231 nRing 5
Solubility: LogS -3.844 nHRing 2
Solubility: LogP 1.327 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 81 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 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 85.8641
nHD 3 BPOL 51.1419
Medicinal Chemistry Properties
QED 0.187
Synth 6.747
Natural Product Likeliness 3.203
NR-PPAR-gamma 0.825
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.93
HIA 0.917
CACO-2 -5.262
Distribution
MDCK 0.000116242
BBB 0.81
PPB 0.555006
VDSS 0.375
Metabolism
FU 0.44248
CYP1A2-inh 0.001
CYP1A2-sub 0.382
CYP2c19-inh 0.014
CYP2c19-sub 0.747
CYP2c9-inh 0.011
CYP2c9-sub 0.031
CYP2d6-inh 0.006
CYP2d6-sub 0.098
CYP3a4-inh 0.272
CYP3a4-sub 0.506
Excretion
CL 3.114
T12 0.082
Toxicity
hERG 0.004
Ames 0.018
ROA 0.306
SkinSen 0.01
Carcinogencity 0.064
EI 0.005
Respiratory 0.229
NR-Aromatase 0.067
Antiviral Prediction
Antiviral Yes
Prediction 0.743663
OSADHI

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