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

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Chemoinformaics analysis of Isoajmaline


Physiochemical Properties
Molecular Weight 326.44 nRot 1
Heavy Atom Molecular Weight 300.232 nRig 24
Exact Molecular Weight 326.199 nRing 7
Solubility: LogS -3.345 nHRing 5
Solubility: LogP 2.575 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 4
No. of Carbon atom 20 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 54.5406
nHD 2 BPOL 29.5034
Medicinal Chemistry Properties
QED 0.822
Synth 6.381
Natural Product Likeliness 2.375
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.02
Pgp-sub 0.998
HIA 0.941
CACO-2 -5.302
Distribution
MDCK 0.0000309
BBB 0.083
PPB 0.789469
VDSS 2.457
Metabolism
FU 0.201588
CYP1A2-inh 0.066
CYP1A2-sub 0.085
CYP2c19-inh 0.037
CYP2c19-sub 0.729
CYP2c9-inh 0.031
CYP2c9-sub 0.186
CYP2d6-inh 0.019
CYP2d6-sub 0.762
CYP3a4-inh 0.252
CYP3a4-sub 0.652
Excretion
CL 8.628
T12 0.292
Toxicity
hERG 0.523
Ames 0.076
ROA 0.784
SkinSen 0.331
Carcinogencity 0.053
EI 0.016
Respiratory 0.931
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.679802
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A database of all the medicinal plants having PAN India presence.
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