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

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Chemoinformaics analysis of  Matteuorienate-A


Physiochemical Properties
Molecular Weight 620.604 nRot 10
Heavy Atom Molecular Weight 584.316 nRig 26
Exact Molecular Weight 620.211 nRing 4
Solubility: LogS -3.482 nHRing 2
Solubility: LogP 1.737 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 14 No. of Arom Bond 12
nHA 13 APOL 85.3326
nHD 6 BPOL 47.3995
Medicinal Chemistry Properties
QED 0.205
Synth 4.607
Natural Product Likeliness 1.917
NR-PPAR-gamma 0.943
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.019
Pgp-sub 0.993
HIA 0.704
CACO-2 -6.241
Distribution
MDCK 0.00000873
BBB 0.037
PPB 0.857161
VDSS 0.263
Metabolism
FU 0.0635655
CYP1A2-inh 0.005
CYP1A2-sub 0.087
CYP2c19-inh 0.016
CYP2c19-sub 0.365
CYP2c9-inh 0.005
CYP2c9-sub 0.861
CYP2d6-inh 0.006
CYP2d6-sub 0.16
CYP3a4-inh 0.038
CYP3a4-sub 0.124
Excretion
CL 4.642
T12 0.469
Toxicity
hERG 0.019
Ames 0.145
ROA 0.471
SkinSen 0.038
Carcinogencity 0.334
EI 0.006
Respiratory 0.011
NR-Aromatase 0.159
Antiviral Prediction
Antiviral Yes
Prediction 0.840212
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