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

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Chemoinformaics analysis of Isoneral


Physiochemical Properties
Molecular Weight 152.237 nRot 4
Heavy Atom Molecular Weight 136.109 nRig 3
Exact Molecular Weight 152.12 nRing 0
Solubility: LogS -2.648 nHRing 0
Solubility: LogP 3.078 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 16.9193
Medicinal Chemistry Properties
QED 0.447
Synth 3.356
Natural Product Likeliness 2.574
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.05
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.507
Distribution
MDCK 0.0000181
BBB 0.99
PPB 0.662524
VDSS 3.72
Metabolism
FU 0.233969
CYP1A2-inh 0.587
CYP1A2-sub 0.127
CYP2c19-inh 0.139
CYP2c19-sub 0.401
CYP2c9-inh 0.03
CYP2c9-sub 0.499
CYP2d6-inh 0.036
CYP2d6-sub 0.149
CYP3a4-inh 0.048
CYP3a4-sub 0.196
Excretion
CL 14.21
T12 0.665
Toxicity
hERG 0.004
Ames 0.599
ROA 0.017
SkinSen 0.957
Carcinogencity 0.9
EI 0.99
Respiratory 0.937
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.941989
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A database of all the medicinal plants having PAN India presence.
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