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

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Chemoinformaics analysis of ALBAFURAN-A


Physiochemical Properties
Molecular Weight 378.468 nRot 6
Heavy Atom Molecular Weight 352.26 nRig 18
Exact Molecular Weight 378.183 nRing 3
Solubility: LogS -2.731 nHRing 1
Solubility: LogP 6.877 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 60.6246
nHD 3 BPOL 27.8194
Medicinal Chemistry Properties
QED 0.431
Synth 2.941
Natural Product Likeliness 2.001
NR-PPAR-gamma 0.615
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.818
Pgp-sub 0.048
HIA 0.008
CACO-2 -4.914
Distribution
MDCK 0.0000167
BBB 0.014
PPB 0.982295
VDSS 3.721
Metabolism
FU 0.028962
CYP1A2-inh 0.978
CYP1A2-sub 0.183
CYP2c19-inh 0.966
CYP2c19-sub 0.058
CYP2c9-inh 0.77
CYP2c9-sub 0.971
CYP2d6-inh 0.972
CYP2d6-sub 0.893
CYP3a4-inh 0.756
CYP3a4-sub 0.109
Excretion
CL 10.785
T12 0.353
Toxicity
hERG 0.206
Ames 0.013
ROA 0.087
SkinSen 0.927
Carcinogencity 0.105
EI 0.665
Respiratory 0.556
NR-Aromatase 0.899
Antiviral Prediction
Antiviral Yes
Prediction 0.721296
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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