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

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Chemoinformaics analysis of BETA-CYPERONE


Physiochemical Properties
Molecular Weight 218.34 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -3.701 nHRing 0
Solubility: LogP 3.319 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 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 22 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 40.5214
nHD 0 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.599
Synth 4.258
Natural Product Likeliness 1.981
NR-PPAR-gamma 0.462
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.756
Pgp-sub 0.016
HIA 0.009
CACO-2 -4.685
Distribution
MDCK 0.0000128
BBB 0.684
PPB 0.934401
VDSS 1.84
Metabolism
FU 0.0969691
CYP1A2-inh 0.045
CYP1A2-sub 0.544
CYP2c19-inh 0.077
CYP2c19-sub 0.92
CYP2c9-inh 0.032
CYP2c9-sub 0.212
CYP2d6-inh 0.095
CYP2d6-sub 0.483
CYP3a4-inh 0.169
CYP3a4-sub 0.746
Excretion
CL 8.007
T12 0.85
Toxicity
hERG 0.007
Ames 0.062
ROA 0.136
SkinSen 0.167
Carcinogencity 0.856
EI 0.044
Respiratory 0.943
NR-Aromatase 0.324
Antiviral Prediction
Antiviral Yes
Prediction 0.868764
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A database of all the medicinal plants having PAN India presence.
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