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

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Chemoinformaics analysis of Oxomatairesinol


Physiochemical Properties
Molecular Weight 372.373 nRot 6
Heavy Atom Molecular Weight 352.213 nRig 17
Exact Molecular Weight 372.121 nRing 3
Solubility: LogS -3.413 nHRing 1
Solubility: LogP 2.294 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 52.3499
nHD 2 BPOL 27.0081
Medicinal Chemistry Properties
QED 0.526
Synth 3.139
Natural Product Likeliness 0.55
NR-PPAR-gamma 0.919
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.921
HIA 0.023
CACO-2 -5.559
Distribution
MDCK 0.0000044
BBB 0.014
PPB 0.969591
VDSS 0.458
Metabolism
FU 0.0243659
CYP1A2-inh 0.049
CYP1A2-sub 0.678
CYP2c19-inh 0.068
CYP2c19-sub 0.097
CYP2c9-inh 0.677
CYP2c9-sub 0.842
CYP2d6-inh 0.338
CYP2d6-sub 0.646
CYP3a4-inh 0.137
CYP3a4-sub 0.793
Excretion
CL 12.285
T12 0.917
Toxicity
hERG 0.011
Ames 0.016
ROA 0.606
SkinSen 0.561
Carcinogencity 0.34
EI 0.238
Respiratory 0.419
NR-Aromatase 0.47
Antiviral Prediction
Antiviral Yes
Prediction 0.663541
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