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

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Chemoinformaics analysis of (–)-Marmesin


Physiochemical Properties
Molecular Weight 246.262 nRot 1
Heavy Atom Molecular Weight 232.15 nRig 16
Exact Molecular Weight 246.089 nRing 3
Solubility: LogS -2.852 nHRing 2
Solubility: LogP 2.248 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 35.9231
nHD 1 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.78
Synth 3.173
Natural Product Likeliness 1.994
NR-PPAR-gamma 0.4
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.021
Pgp-sub 0.005
HIA 0.005
CACO-2 -4.644
Distribution
MDCK 0.0000183
BBB 0.054
PPB 0.874325
VDSS 0.639
Metabolism
FU 0.120515
CYP1A2-inh 0.8
CYP1A2-sub 0.742
CYP2c19-inh 0.3
CYP2c19-sub 0.476
CYP2c9-inh 0.166
CYP2c9-sub 0.803
CYP2d6-inh 0.236
CYP2d6-sub 0.789
CYP3a4-inh 0.029
CYP3a4-sub 0.297
Excretion
CL 9.587
T12 0.578
Toxicity
hERG 0.02
Ames 0.034
ROA 0.128
SkinSen 0.086
Carcinogencity 0.822
EI 0.323
Respiratory 0.021
NR-Aromatase 0.279
Antiviral Prediction
Antiviral No
Prediction 0.569847
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