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

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Chemoinformaics analysis of Isopiline


Physiochemical Properties
Molecular Weight 297.354 nRot 2
Heavy Atom Molecular Weight 278.202 nRig 20
Exact Molecular Weight 297.137 nRing 4
Solubility: LogS -1.722 nHRing 1
Solubility: LogP 2.52 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 4 APOL 46.2351
nHD 2 BPOL 23.1029
Medicinal Chemistry Properties
QED 0.895
Synth 3.111
Natural Product Likeliness 1.747
NR-PPAR-gamma 0.202
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.764
HIA 0.004
CACO-2 -4.955
Distribution
MDCK 0.0000198
BBB 0.983
PPB 0.887009
VDSS 1.88
Metabolism
FU 0.103152
CYP1A2-inh 0.496
CYP1A2-sub 0.897
CYP2c19-inh 0.07
CYP2c19-sub 0.852
CYP2c9-inh 0.008
CYP2c9-sub 0.749
CYP2d6-inh 0.258
CYP2d6-sub 0.888
CYP3a4-inh 0.096
CYP3a4-sub 0.868
Excretion
CL 2.792
T12 0.207
Toxicity
hERG 0.477
Ames 0.281
ROA 0.804
SkinSen 0.439
Carcinogencity 0.038
EI 0.01
Respiratory 0.889
NR-Aromatase 0.731
Antiviral Prediction
Antiviral Yes
Prediction 0.802061
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A database of all the medicinal plants having PAN India presence.
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