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

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Chemoinformaics analysis of 5-HYDROXYMARMESIN


Physiochemical Properties
Molecular Weight 262.261 nRot 1
Heavy Atom Molecular Weight 248.149 nRig 16
Exact Molecular Weight 262.084 nRing 3
Solubility: LogS -2.614 nHRing 2
Solubility: LogP 1.876 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 5 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 5 No. of Arom Bond 11
nHA 5 APOL 36.7251
nHD 2 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.762
Synth 3.333
Natural Product Likeliness 2.438
NR-PPAR-gamma 0.948
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.005
HIA 0.013
CACO-2 -4.84
Distribution
MDCK 0.0000182
BBB 0.036
PPB 0.877837
VDSS 0.592
Metabolism
FU 0.142114
CYP1A2-inh 0.729
CYP1A2-sub 0.713
CYP2c19-inh 0.066
CYP2c19-sub 0.309
CYP2c9-inh 0.151
CYP2c9-sub 0.79
CYP2d6-inh 0.272
CYP2d6-sub 0.566
CYP3a4-inh 0.029
CYP3a4-sub 0.253
Excretion
CL 10.085
T12 0.82
Toxicity
hERG 0.014
Ames 0.04
ROA 0.229
SkinSen 0.431
Carcinogencity 0.666
EI 0.086
Respiratory 0.039
NR-Aromatase 0.392
Antiviral Prediction
Antiviral Yes
Prediction 0.749047
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