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

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Chemoinformaics analysis of Impatienolate


Physiochemical Properties
Molecular Weight 418.312 nRot 2
Heavy Atom Molecular Weight 406.216 nRig 26
Exact Molecular Weight 418.043 nRing 4
Solubility: LogS -5.761 nHRing 0
Solubility: LogP 2.173 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 97.7735
nHD 0 BPOL 17.2465
Medicinal Chemistry Properties
QED 0.717
Synth 3.184
Natural Product Likeliness 0.304
NR-PPAR-gamma 0.207
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.915
Pgp-sub 0
HIA 0.004
CACO-2 -4.719
Distribution
MDCK 0.0000379
BBB 0.005
PPB 1.07174
VDSS 0.314
Metabolism
FU 0.00227892
CYP1A2-inh 0.806
CYP1A2-sub 0.108
CYP2c19-inh 0.377
CYP2c19-sub 0.06
CYP2c9-inh 0.919
CYP2c9-sub 0.063
CYP2d6-inh 0.093
CYP2d6-sub 0.021
CYP3a4-inh 0.108
CYP3a4-sub 0.078
Excretion
CL 0.797
T12 0.028
Toxicity
hERG 0.04
Ames 0.901
ROA 0.951
SkinSen 0.755
Carcinogencity 0.854
EI 0.018
Respiratory 0.1
NR-Aromatase 0.167
Antiviral Prediction
Antiviral Yes
Prediction 0.786471
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A database of all the medicinal plants having PAN India presence.
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