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

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Chemoinformaics analysis of Isorotundifoline


Physiochemical Properties
Molecular Weight 400.475 nRot 4
Heavy Atom Molecular Weight 372.251 nRig 23
Exact Molecular Weight 400.2 nRing 4
Solubility: LogS -3.447 nHRing 3
Solubility: LogP 2.664 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 61.6202
nHD 2 BPOL 35.5778
Medicinal Chemistry Properties
QED 0.458
Synth 4.871
Natural Product Likeliness 2.012
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.162
Pgp-sub 0.13
HIA 0.013
CACO-2 -4.661
Distribution
MDCK 0.000016
BBB 0.997
PPB 0.681544
VDSS 0.984
Metabolism
FU 0.363939
CYP1A2-inh 0.099
CYP1A2-sub 0.711
CYP2c19-inh 0.439
CYP2c19-sub 0.909
CYP2c9-inh 0.59
CYP2c9-sub 0.208
CYP2d6-inh 0.929
CYP2d6-sub 0.708
CYP3a4-inh 0.906
CYP3a4-sub 0.894
Excretion
CL 8.277
T12 0.772
Toxicity
hERG 0.359
Ames 0.254
ROA 0.878
SkinSen 0.656
Carcinogencity 0.908
EI 0.011
Respiratory 0.958
NR-Aromatase 0.18
Antiviral Prediction
Antiviral No
Prediction 0.535315
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A database of all the medicinal plants having PAN India presence.
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