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

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Chemoinformaics analysis of FIMBRIOL A


Physiochemical Properties
Molecular Weight 300.31 nRot 3
Heavy Atom Molecular Weight 284.182 nRig 16
Exact Molecular Weight 300.1 nRing 3
Solubility: LogS -4.123 nHRing 0
Solubility: LogP 3.568 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 43.0687
nHD 2 BPOL 21.2593
Medicinal Chemistry Properties
QED 0.725
Synth 2.471
Natural Product Likeliness 1.259
NR-PPAR-gamma 0.934
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.01
Pgp-sub 0.004
HIA 0.019
CACO-2 -4.932
Distribution
MDCK 0.0000263
BBB 0.022
PPB 0.905569
VDSS 0.546
Metabolism
FU 0.120211
CYP1A2-inh 0.965
CYP1A2-sub 0.966
CYP2c19-inh 0.408
CYP2c19-sub 0.502
CYP2c9-inh 0.518
CYP2c9-sub 0.908
CYP2d6-inh 0.607
CYP2d6-sub 0.887
CYP3a4-inh 0.36
CYP3a4-sub 0.317
Excretion
CL 10.508
T12 0.666
Toxicity
hERG 0.058
Ames 0.656
ROA 0.389
SkinSen 0.943
Carcinogencity 0.17
EI 0.975
Respiratory 0.687
NR-Aromatase 0.526
Antiviral Prediction
Antiviral Yes
Prediction 0.741954
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