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

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Chemoinformaics analysis of PYRAN-4-ONE


Physiochemical Properties
Molecular Weight 96.085 nRot 0
Heavy Atom Molecular Weight 92.053 nRig 6
Exact Molecular Weight 96.0211 nRing 1
Solubility: LogS -7.942 nHRing 1
Solubility: LogP 18.074 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 12.6212
nHD 0 BPOL 6.61683
Medicinal Chemistry Properties
QED 0.026
Synth 3.093
Natural Product Likeliness 0.376
NR-PPAR-gamma 0.027
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.431
HIA 0.008
CACO-2 -5.155
Distribution
MDCK 0.00000164
BBB 0
PPB 1.14665
VDSS 4.917
Metabolism
FU 0.0042289
CYP1A2-inh 0.008
CYP1A2-sub 0.071
CYP2c19-inh 0.059
CYP2c19-sub 0.022
CYP2c9-inh 0.009
CYP2c9-sub 0.989
CYP2d6-inh 0.004
CYP2d6-sub 0.001
CYP3a4-inh 0.11
CYP3a4-sub 0.004
Excretion
CL 4.59
T12 0.006
Toxicity
hERG 0.154
Ames 0.005
ROA 0
SkinSen 0.998
Carcinogencity 0.092
EI 0.875
Respiratory 0.071
NR-Aromatase 0.046
Antiviral Prediction
Antiviral No
Prediction 0.857627
OSADHI

A database of all the medicinal plants having PAN India presence.
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