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

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Chemoinformaics analysis of FILIXIC-ACID


Physiochemical Properties
Molecular Weight 668.736 nRot 13
Heavy Atom Molecular Weight 624.384 nRig 27
Exact Molecular Weight 668.283 nRing 3
Solubility: LogS -1.357 nHRing 0
Solubility: LogP 4.141 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 92 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 48 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 99.0829
nHD 7 BPOL 48.4811
Medicinal Chemistry Properties
QED 0.203
Synth 4.952
Natural Product Likeliness 1.112
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.569
Pgp-sub 0.978
HIA 0.098
CACO-2 -5.623
Distribution
MDCK 0.0000141
BBB 0.002
PPB 0.85306
VDSS 0.788
Metabolism
FU 0.0607709
CYP1A2-inh 0.003
CYP1A2-sub 0.76
CYP2c19-inh 0.02
CYP2c19-sub 0.739
CYP2c9-inh 0.099
CYP2c9-sub 0.989
CYP2d6-inh 0.003
CYP2d6-sub 0.102
CYP3a4-inh 0.854
CYP3a4-sub 0.879
Excretion
CL 8.575
T12 0.13
Toxicity
hERG 0.01
Ames 0.018
ROA 1
SkinSen 0.026
Carcinogencity 0.156
EI 0.525
Respiratory 0.078
NR-Aromatase 0.048
Antiviral Prediction
Antiviral Yes
Prediction 0.853042
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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