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

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Chemoinformaics analysis of ACORAGERMACRONE


Physiochemical Properties
Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 220.183 nRing 1
Solubility: LogS -4.21 nHRing 0
Solubility: LogP 4.232 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 24.945
Medicinal Chemistry Properties
QED 0.602
Synth 3.775
Natural Product Likeliness 2.477
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.539
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.436
Distribution
MDCK 0.000022
BBB 0.22
PPB 0.977398
VDSS 2.217
Metabolism
FU 0.023095
CYP1A2-inh 0.459
CYP1A2-sub 0.684
CYP2c19-inh 0.622
CYP2c19-sub 0.927
CYP2c9-inh 0.67
CYP2c9-sub 0.913
CYP2d6-inh 0.045
CYP2d6-sub 0.48
CYP3a4-inh 0.331
CYP3a4-sub 0.517
Excretion
CL 4.882
T12 0.39
Toxicity
hERG 0.019
Ames 0.01
ROA 0.021
SkinSen 0.927
Carcinogencity 0.712
EI 0.934
Respiratory 0.364
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.84353
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A database of all the medicinal plants having PAN India presence.
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