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

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Chemoinformaics analysis of O-METHYLPONGAMOL


Physiochemical Properties
Molecular Weight 308.333 nRot 5
Heavy Atom Molecular Weight 292.205 nRig 18
Exact Molecular Weight 308.105 nRing 3
Solubility: LogS -5.432 nHRing 1
Solubility: LogP 3.883 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 45.6067
nHD 0 BPOL 22.1273
Medicinal Chemistry Properties
QED 0.4
Synth 2.529
Natural Product Likeliness 0.792
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.933
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.84
Distribution
MDCK 0.0000216
BBB 0.027
PPB 0.982078
VDSS 0.621
Metabolism
FU 0.0218296
CYP1A2-inh 0.988
CYP1A2-sub 0.927
CYP2c19-inh 0.977
CYP2c19-sub 0.108
CYP2c9-inh 0.923
CYP2c9-sub 0.907
CYP2d6-inh 0.73
CYP2d6-sub 0.752
CYP3a4-inh 0.896
CYP3a4-sub 0.384
Excretion
CL 11.205
T12 0.229
Toxicity
hERG 0.484
Ames 0.078
ROA 0.168
SkinSen 0.331
Carcinogencity 0.766
EI 0.638
Respiratory 0.928
NR-Aromatase 0.152
Antiviral Prediction
Antiviral Yes
Prediction 0.779934
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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