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

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Chemoinformaics analysis of Nimbolidin-A


Physiochemical Properties
Molecular Weight 720.812 nRot 9
Heavy Atom Molecular Weight 672.428 nRig 35
Exact Molecular Weight 720.315 nRing 6
Solubility: LogS -4.804 nHRing 2
Solubility: LogP 3.849 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 100 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 52 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 40 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 11
No. of Oxygen atom 12 No. of Arom Bond 11
nHA 12 APOL 108.43
nHD 0 BPOL 64.6459
Medicinal Chemistry Properties
QED 0.176
Synth 5.451
Natural Product Likeliness 2.332
NR-PPAR-gamma 0.859
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.99
HIA 0.089
CACO-2 -5.122
Distribution
MDCK 0.000123478
BBB 0.826
PPB 0.970422
VDSS 2.723
Metabolism
FU 0.0674186
CYP1A2-inh 0.005
CYP1A2-sub 0.054
CYP2c19-inh 0.049
CYP2c19-sub 0.172
CYP2c9-inh 0.309
CYP2c9-sub 0.06
CYP2d6-inh 0.025
CYP2d6-sub 0.062
CYP3a4-inh 0.443
CYP3a4-sub 0.765
Excretion
CL 7.736
T12 0.029
Toxicity
hERG 0.03
Ames 0.013
ROA 0.975
SkinSen 0.013
Carcinogencity 0.025
EI 0.011
Respiratory 0.84
NR-Aromatase 0.064
Antiviral Prediction
Antiviral Yes
Prediction 0.881134
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