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

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Chemoinformaics analysis of Nimbolinin-A


Physiochemical Properties
Molecular Weight 648.749 nRot 5
Heavy Atom Molecular Weight 604.397 nRig 38
Exact Molecular Weight 648.293 nRing 7
Solubility: LogS -4.761 nHRing 3
Solubility: LogP 3.794 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 91 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 47 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 2
No. of Carbon atom 37 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 11
No. of Oxygen atom 10 No. of Arom Bond 11
nHA 10 APOL 99.1489
nHD 1 BPOL 57.1611
Medicinal Chemistry Properties
QED 0.257
Synth 5.513
Natural Product Likeliness 2.763
NR-PPAR-gamma 0.933
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.996
HIA 0.041
CACO-2 -5.176
Distribution
MDCK 0.0000828
BBB 0.672
PPB 0.98243
VDSS 2.867
Metabolism
FU 0.055057
CYP1A2-inh 0.005
CYP1A2-sub 0.093
CYP2c19-inh 0.042
CYP2c19-sub 0.345
CYP2c9-inh 0.178
CYP2c9-sub 0.059
CYP2d6-inh 0.023
CYP2d6-sub 0.089
CYP3a4-inh 0.325
CYP3a4-sub 0.797
Excretion
CL 12.502
T12 0.02
Toxicity
hERG 0.055
Ames 0.013
ROA 0.987
SkinSen 0.017
Carcinogencity 0.041
EI 0.006
Respiratory 0.96
NR-Aromatase 0.671
Antiviral Prediction
Antiviral Yes
Prediction 0.931743
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