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

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Chemoinformaics analysis of Harpagide


Physiochemical Properties
Molecular Weight 364.347 nRot 3
Heavy Atom Molecular Weight 340.155 nRig 16
Exact Molecular Weight 364.137 nRing 3
Solubility: LogS -1.206 nHRing 2
Solubility: LogP -1.643 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 49.073
nHD 7 BPOL 29.285
Medicinal Chemistry Properties
QED 0.267
Synth 4.969
Natural Product Likeliness 3.116
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.973
HIA 0.576
CACO-2 -6.005
Distribution
MDCK 0.000124964
BBB 0.191
PPB 0.184952
VDSS 0.32
Metabolism
FU 0.633987
CYP1A2-inh 0.007
CYP1A2-sub 0.431
CYP2c19-inh 0.008
CYP2c19-sub 0.094
CYP2c9-inh 0.001
CYP2c9-sub 0.072
CYP2d6-inh 0.001
CYP2d6-sub 0.082
CYP3a4-inh 0.022
CYP3a4-sub 0.018
Excretion
CL 1.248
T12 0.647
Toxicity
hERG 0.081
Ames 0.079
ROA 0.024
SkinSen 0.112
Carcinogencity 0.94
EI 0.036
Respiratory 0.976
NR-Aromatase 0.018
Antiviral Prediction
Antiviral Yes
Prediction 0.838011
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