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

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Chemoinformaics analysis of 4-methoxy


Physiochemical Properties
Molecular Weight 748.996 nRot 7
Heavy Atom Molecular Weight 676.42 nRig 28
Exact Molecular Weight 748.509 nRing 3
Solubility: LogS -2.956 nHRing 3
Solubility: LogP 3.117 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 124 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 3
No. of Carbon atom 38 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 14 APOL 123.293
nHD 5 BPOL 86.9349
Medicinal Chemistry Properties
QED 0.238
Synth 6.133
Natural Product Likeliness 1.852
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.983
HIA 0.225
CACO-2 -5.385
Distribution
MDCK 0.000166496
BBB 0.015
PPB 0.25497
VDSS 0.484
Metabolism
FU 0.543185
CYP1A2-inh 0
CYP1A2-sub 0.057
CYP2c19-inh 0.002
CYP2c19-sub 0.984
CYP2c9-inh 0
CYP2c9-sub 0.047
CYP2d6-inh 0.003
CYP2d6-sub 0.606
CYP3a4-inh 0.013
CYP3a4-sub 0.908
Excretion
CL 7.928
T12 0.104
Toxicity
hERG 0.098
Ames 0.048
ROA 0.069
SkinSen 0.01
Carcinogencity 0.02
EI 0.003
Respiratory 0.211
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.69197
OSADHI

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