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

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Chemoinformaics analysis of Emarginatine A


Physiochemical Properties
Molecular Weight 898.868 nRot 8
Heavy Atom Molecular Weight 848.468 nRig 44
Exact Molecular Weight 898.301 nRing 6
Solubility: LogS -4.419 nHRing 4
Solubility: LogP 1.278 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 114 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 64 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 2
nBridge Head 4 No. Saturated Carbocycles 2
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 1
No. of Carbon atom 43 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 12
No. of Oxygen atom 19 No. of Arom Bond 12
nHA 21 APOL 122.588
nHD 1 BPOL 76.4464
Medicinal Chemistry Properties
QED 0.286
Synth 7.78
Natural Product Likeliness 1.549
NR-PPAR-gamma 0.049
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.529
HIA 0.991
CACO-2 -5.331
Distribution
MDCK 0.000195826
BBB 0.081
PPB 0.265243
VDSS 0.83
Metabolism
FU 0.445853
CYP1A2-inh 0.008
CYP1A2-sub 0.03
CYP2c19-inh 0.018
CYP2c19-sub 0.059
CYP2c9-inh 0.032
CYP2c9-sub 0.011
CYP2d6-inh 0.836
CYP2d6-sub 0.029
CYP3a4-inh 0.463
CYP3a4-sub 0.351
Excretion
CL 2.192
T12 0.018
Toxicity
hERG 0.002
Ames 0.014
ROA 0.999
SkinSen 0.003
Carcinogencity 0.085
EI 0.01
Respiratory 0.006
NR-Aromatase 0.244
Antiviral Prediction
Antiviral Yes
Prediction 0.858018
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