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

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Chemoinformaics analysis of Brevilagin 1


Physiochemical Properties
Molecular Weight 816.542 nRot 1
Heavy Atom Molecular Weight 792.35 nRig 52
Exact Molecular Weight 816.066 nRing 7
Solubility: LogS -2.152 nHRing 3
Solubility: LogP 0.63 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 82 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 58 No. of Aromatic Carbocycles 2
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 24 No. of Arom Bond 12
nHA 24 APOL 92.031
nHD 11 BPOL 39.701
Medicinal Chemistry Properties
QED 0.043
Synth 7.277
Natural Product Likeliness 1.374
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.33
Pgp-sub 0.987
HIA 0.997
CACO-2 -6.918
Distribution
MDCK 0.0000611
BBB 0.038
PPB 0.84203
VDSS 0.653
Metabolism
FU 0.166321
CYP1A2-inh 0.009
CYP1A2-sub 0.016
CYP2c19-inh 0.009
CYP2c19-sub 0.041
CYP2c9-inh 0.056
CYP2c9-sub 0.017
CYP2d6-inh 0.001
CYP2d6-sub 0.037
CYP3a4-inh 0.075
CYP3a4-sub 0.295
Excretion
CL 1.319
T12 0.545
Toxicity
hERG 0.001
Ames 0.066
ROA 0.144
SkinSen 0.801
Carcinogencity 0.047
EI 0.12
Respiratory 0.018
NR-Aromatase 0.126
Antiviral Prediction
Antiviral Yes
Prediction 0.75595
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