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

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Chemoinformaics analysis of nimbocinol


Physiochemical Properties
Molecular Weight 408.538 nRot 1
Heavy Atom Molecular Weight 376.282 nRig 27
Exact Molecular Weight 408.23 nRing 5
Solubility: LogS -4.685 nHRing 1
Solubility: LogP 3.245 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 4 No. of Arom Bond 5
nHA 4 APOL 67.9654
nHD 1 BPOL 35.5746
Medicinal Chemistry Properties
QED 0.721
Synth 5.001
Natural Product Likeliness 3.421
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.996
Pgp-sub 0.005
HIA 0.007
CACO-2 -5.106
Distribution
MDCK 0.0000228
BBB 0.817
PPB 0.95087
VDSS 2.222
Metabolism
FU 0.0575472
CYP1A2-inh 0.01
CYP1A2-sub 0.808
CYP2c19-inh 0.291
CYP2c19-sub 0.895
CYP2c9-inh 0.405
CYP2c9-sub 0.08
CYP2d6-inh 0.103
CYP2d6-sub 0.068
CYP3a4-inh 0.803
CYP3a4-sub 0.856
Excretion
CL 12.619
T12 0.077
Toxicity
hERG 0.016
Ames 0.009
ROA 0.916
SkinSen 0.074
Carcinogencity 0.815
EI 0.452
Respiratory 0.982
NR-Aromatase 0.736
Antiviral Prediction
Antiviral Yes
Prediction 0.726272
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