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

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Chemoinformaics analysis of Hypacrone


Physiochemical Properties
Molecular Weight 232.323 nRot 3
Heavy Atom Molecular Weight 212.163 nRig 11
Exact Molecular Weight 232.146 nRing 2
Solubility: LogS -2.558 nHRing 0
Solubility: LogP 1.975 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 37 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 1
No. of Hydrogen atom 20 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 2 No. of Arom Bond 0
nHA 2 APOL 39.9899
nHD 0 BPOL 21.8001
Medicinal Chemistry Properties
QED 0.748
Synth 3.632
Natural Product Likeliness 1.677
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.9
Pgp-sub 0.002
HIA 0.013
CACO-2 -4.817
Distribution
MDCK 0.0000227
BBB 0.04
PPB 0.852201
VDSS 1.488
Metabolism
FU 0.224127
CYP1A2-inh 0.037
CYP1A2-sub 0.89
CYP2c19-inh 0.377
CYP2c19-sub 0.939
CYP2c9-inh 0.112
CYP2c9-sub 0.798
CYP2d6-inh 0.099
CYP2d6-sub 0.54
CYP3a4-inh 0.012
CYP3a4-sub 0.574
Excretion
CL 2.469
T12 0.83
Toxicity
hERG 0.009
Ames 0.262
ROA 0.071
SkinSen 0.371
Carcinogencity 0.831
EI 0.266
Respiratory 0.967
NR-Aromatase 0.634
Antiviral Prediction
Antiviral Yes
Prediction 0.804903
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A database of all the medicinal plants having PAN India presence.
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