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

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Chemoinformaics analysis of ARCTIOL


Physiochemical Properties
Molecular Weight 238.371 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 12
Exact Molecular Weight 238.193 nRing 2
Solubility: LogS -2.272 nHRing 0
Solubility: LogP 2.556 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 43.9906
nHD 2 BPOL 26.0834
Medicinal Chemistry Properties
QED 0.69
Synth 4.368
Natural Product Likeliness 2.967
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.488
Distribution
MDCK 0.0000166
BBB 0.991
PPB 0.61342
VDSS 0.909
Metabolism
FU 0.391277
CYP1A2-inh 0.024
CYP1A2-sub 0.382
CYP2c19-inh 0.021
CYP2c19-sub 0.777
CYP2c9-inh 0.067
CYP2c9-sub 0.498
CYP2d6-inh 0.008
CYP2d6-sub 0.368
CYP3a4-inh 0.037
CYP3a4-sub 0.234
Excretion
CL 8.059
T12 0.225
Toxicity
hERG 0.012
Ames 0.037
ROA 0.053
SkinSen 0.036
Carcinogencity 0.087
EI 0.12
Respiratory 0.074
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.920434
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A database of all the medicinal plants having PAN India presence.
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