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

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Chemoinformaics analysis of Herpetetrone


Physiochemical Properties
Molecular Weight 730.763 nRot 12
Heavy Atom Molecular Weight 688.427 nRig 38
Exact Molecular Weight 730.263 nRing 7
Solubility: LogS -4.261 nHRing 3
Solubility: LogP 3.463 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 95 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 4
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 40 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 13 No. of Arom Bond 24
nHA 13 APOL 105.231
nHD 5 BPOL 55.1547
Medicinal Chemistry Properties
QED 0.122
Synth 5.012
Natural Product Likeliness 1.18
NR-PPAR-gamma 0.969
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.979
Pgp-sub 0.681
HIA 0.387
CACO-2 -5.563
Distribution
MDCK 0.0000154
BBB 0.015
PPB 0.911461
VDSS 0.402
Metabolism
FU 0.0954741
CYP1A2-inh 0.004
CYP1A2-sub 0.885
CYP2c19-inh 0.023
CYP2c19-sub 0.815
CYP2c9-inh 0.486
CYP2c9-sub 0.574
CYP2d6-inh 0.012
CYP2d6-sub 0.345
CYP3a4-inh 0.201
CYP3a4-sub 0.927
Excretion
CL 4.727
T12 0.238
Toxicity
hERG 0.071
Ames 0.064
ROA 0.916
SkinSen 0.618
Carcinogencity 0.029
EI 0.027
Respiratory 0.052
NR-Aromatase 0.612
Antiviral Prediction
Antiviral Yes
Prediction 0.874871
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A database of all the medicinal plants having PAN India presence.
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