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

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Chemoinformaics analysis of ACORENONE


Physiochemical Properties
Molecular Weight 220.356 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -4.599 nHRing 0
Solubility: LogP 3.951 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
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 0.653
Synth 4.563
Natural Product Likeliness 3.102
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.295
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.491
Distribution
MDCK 0.0000195
BBB 0.951
PPB 0.927573
VDSS 0.776
Metabolism
FU 0.0883961
CYP1A2-inh 0.315
CYP1A2-sub 0.565
CYP2c19-inh 0.453
CYP2c19-sub 0.924
CYP2c9-inh 0.445
CYP2c9-sub 0.318
CYP2d6-inh 0.113
CYP2d6-sub 0.513
CYP3a4-inh 0.593
CYP3a4-sub 0.387
Excretion
CL 14.987
T12 0.207
Toxicity
hERG 0.023
Ames 0.007
ROA 0.036
SkinSen 0.765
Carcinogencity 0.158
EI 0.877
Respiratory 0.84
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.915838
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A database of all the medicinal plants having PAN India presence.
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