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

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Chemoinformaics analysis of AC1O0JE3


Physiochemical Properties
Molecular Weight 617.853 nRot 22
Heavy Atom Molecular Weight 566.445 nRig 16
Exact Molecular Weight 617.35 nRing 2
Solubility: LogS -4.067 nHRing 0
Solubility: LogP 8.035 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 51 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 100.128
nHD 2 BPOL 64.4396
Medicinal Chemistry Properties
QED 0.061
Synth 2.753
Natural Product Likeliness -0.497
NR-PPAR-gamma 0.674
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.743
Pgp-sub 0.001
HIA 0.011
CACO-2 -5.027
Distribution
MDCK 0.000022
BBB 0.007
PPB 0.999674
VDSS 0.3
Metabolism
FU 0.00665083
CYP1A2-inh 0.216
CYP1A2-sub 0.474
CYP2c19-inh 0.82
CYP2c19-sub 0.126
CYP2c9-inh 0.834
CYP2c9-sub 0.97
CYP2d6-inh 0.864
CYP2d6-sub 0.063
CYP3a4-inh 0.416
CYP3a4-sub 0.605
Excretion
CL 2.082
T12 0.13
Toxicity
hERG 0.814
Ames 0.003
ROA 0.068
SkinSen 0.095
Carcinogencity 0.044
EI 0.012
Respiratory 0.529
NR-Aromatase 0.076
Antiviral Prediction
Antiviral Yes
Prediction 0.74379
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A database of all the medicinal plants having PAN India presence.
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