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

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Chemoinformaics analysis of Pyran


Physiochemical Properties
Molecular Weight 82.102 nRot 0
Heavy Atom Molecular Weight 76.054 nRig 6
Exact Molecular Weight 82.0419 nRing 1
Solubility: LogS -0.97 nHRing 1
Solubility: LogP 0.591 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 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 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 13.1528
nHD 0 BPOL 7.75524
Medicinal Chemistry Properties
QED 0.425
Synth 3.986
Natural Product Likeliness 2.167
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.009
HIA 0.004
CACO-2 -4.405
Distribution
MDCK 0.0000239
BBB 0.988
PPB 0.381848
VDSS 2.154
Metabolism
FU 0.630141
CYP1A2-inh 0.631
CYP1A2-sub 0.389
CYP2c19-inh 0.067
CYP2c19-sub 0.774
CYP2c9-inh 0.032
CYP2c9-sub 0.29
CYP2d6-inh 0.04
CYP2d6-sub 0.867
CYP3a4-inh 0.025
CYP3a4-sub 0.282
Excretion
CL 7.212
T12 0.737
Toxicity
hERG 0.04
Ames 0.929
ROA 0.903
SkinSen 0.958
Carcinogencity 0.962
EI 0.937
Respiratory 0.929
NR-Aromatase 0.017
Antiviral Prediction
Antiviral No
Prediction 0.961361
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A database of all the medicinal plants having PAN India presence.
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