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

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Chemoinformaics analysis of Digiferruginol


Physiochemical Properties
Molecular Weight 254.241 nRot 1
Heavy Atom Molecular Weight 244.161 nRig 17
Exact Molecular Weight 254.058 nRing 3
Solubility: LogS -3.758 nHRing 0
Solubility: LogP 3.793 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 34.9259
nHD 2 BPOL 11.7681
Medicinal Chemistry Properties
QED 0.354
Synth 2.475
Natural Product Likeliness 0.792
NR-PPAR-gamma 0.967
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.956
CACO-2 -5.09
Distribution
MDCK 0.00000763
BBB 0.027
PPB 0.97753
VDSS 0.41
Metabolism
FU 0.0352764
CYP1A2-inh 0.959
CYP1A2-sub 0.132
CYP2c19-inh 0.101
CYP2c19-sub 0.068
CYP2c9-inh 0.44
CYP2c9-sub 0.531
CYP2d6-inh 0.63
CYP2d6-sub 0.21
CYP3a4-inh 0.135
CYP3a4-sub 0.061
Excretion
CL 3.473
T12 0.657
Toxicity
hERG 0.003
Ames 0.632
ROA 0.038
SkinSen 0.943
Carcinogencity 0.863
EI 0.945
Respiratory 0.957
NR-Aromatase 0.432
Antiviral Prediction
Antiviral Yes
Prediction 0.752603
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A database of all the medicinal plants having PAN India presence.
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