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

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Chemoinformaics analysis of Monardaein


Physiochemical Properties
Molecular Weight 913.767 nRot 16
Heavy Atom Molecular Weight 872.439 nRig 41
Exact Molecular Weight 913.203 nRing 6
Solubility: LogS -3.577 nHRing 3
Solubility: LogP 1.651 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 106 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 65 No. of Aromatic Carbocycles 3
nHetero 23 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 22
No. of Oxygen atom 23 No. of Arom Bond 23
nHA 20 APOL 115.925
nHD 10 BPOL 59.3595
Medicinal Chemistry Properties
QED 0.024
Synth 5.543
Natural Product Likeliness 1.407
NR-PPAR-gamma 0.855
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.994
HIA 0.944
CACO-2 -6.91
Distribution
MDCK 0.0000427
BBB 0.026
PPB 0.90306
VDSS 0.578
Metabolism
FU 0.101717
CYP1A2-inh 0.095
CYP1A2-sub 0.002
CYP2c19-inh 0.028
CYP2c19-sub 0.035
CYP2c9-inh 0.008
CYP2c9-sub 0.873
CYP2d6-inh 0.032
CYP2d6-sub 0.07
CYP3a4-inh 0.055
CYP3a4-sub 0.002
Excretion
CL 1.495
T12 0.971
Toxicity
hERG 0.068
Ames 0.386
ROA 0.042
SkinSen 0.569
Carcinogencity 0.167
EI 0.018
Respiratory 0.013
NR-Aromatase 0.279
Antiviral Prediction
Antiviral Yes
Prediction 0.74886
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