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

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Chemoinformaics analysis of Bronianone


Physiochemical Properties
Molecular Weight 670.931 nRot 14
Heavy Atom Molecular Weight 612.467 nRig 25
Exact Molecular Weight 670.423 nRing 3
Solubility: LogS -3.074 nHRing 1
Solubility: LogP 9.499 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 107 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 49 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 1
No. of Carbon atom 43 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 115.296
nHD 2 BPOL 62.526
Medicinal Chemistry Properties
QED 0.067
Synth 4.968
Natural Product Likeliness 1.975
NR-PPAR-gamma 0.871
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.023
Pgp-sub 0.591
HIA 0.381
CACO-2 -4.875
Distribution
MDCK 0.0000133
BBB 0.007
PPB 1.05368
VDSS 0.593
Metabolism
FU 0.00874181
CYP1A2-inh 0.093
CYP1A2-sub 0.13
CYP2c19-inh 0.731
CYP2c19-sub 0.116
CYP2c9-inh 0.946
CYP2c9-sub 0.985
CYP2d6-inh 0.885
CYP2d6-sub 0.026
CYP3a4-inh 0.87
CYP3a4-sub 0.319
Excretion
CL 7.385
T12 0.034
Toxicity
hERG 0.006
Ames 0.002
ROA 0.234
SkinSen 0.033
Carcinogencity 0.102
EI 0.015
Respiratory 0.95
NR-Aromatase 0.8
Antiviral Prediction
Antiviral Yes
Prediction 0.874454
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