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

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Chemoinformaics analysis of Zapotidine


Physiochemical Properties
Molecular Weight 167.237 nRot 0
Heavy Atom Molecular Weight 158.165 nRig 11
Exact Molecular Weight 167.052 nRing 2
Solubility: LogS -0.55 nHRing 2
Solubility: LogP 0.683 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 5
No. of Oxygen atom 0 No. of Arom Bond 5
nHA 3 APOL 23.8911
nHD 0 BPOL 14.8189
Medicinal Chemistry Properties
QED 0.525
Synth 3.456
Natural Product Likeliness -1.107
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.486
Distribution
MDCK 0.0000366
BBB 0.749
PPB 0.41155
VDSS 1.206
Metabolism
FU 0.571754
CYP1A2-inh 0.412
CYP1A2-sub 0.728
CYP2c19-inh 0.523
CYP2c19-sub 0.697
CYP2c9-inh 0.131
CYP2c9-sub 0.562
CYP2d6-inh 0.06
CYP2d6-sub 0.437
CYP3a4-inh 0.395
CYP3a4-sub 0.661
Excretion
CL 6.055
T12 0.886
Toxicity
hERG 0.029
Ames 0.015
ROA 0.086
SkinSen 0.93
Carcinogencity 0.736
EI 0.022
Respiratory 0.383
NR-Aromatase 0.722
Antiviral Prediction
Antiviral No
Prediction 0.882299
OSADHI

A database of all the medicinal plants having PAN India presence.
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