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

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Chemoinformaics analysis of 28-deoxonimbolide


Physiochemical Properties
Molecular Weight 452.547 nRot 3
Heavy Atom Molecular Weight 420.291 nRig 29
Exact Molecular Weight 452.22 nRing 6
Solubility: LogS -5.072 nHRing 3
Solubility: LogP 2.788 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 65 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 6 No. of Arom Bond 5
nHA 6 APOL 71.2394
nHD 0 BPOL 40.7826
Medicinal Chemistry Properties
QED 0.505
Synth 5.333
Natural Product Likeliness 3.227
NR-PPAR-gamma 0.866
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 1
Pgp-sub 0.959
HIA 0.019
CACO-2 -5.066
Distribution
MDCK 0.0000354
BBB 0.934
PPB 0.937415
VDSS 2.985
Metabolism
FU 0.0556213
CYP1A2-inh 0.047
CYP1A2-sub 0.388
CYP2c19-inh 0.404
CYP2c19-sub 0.554
CYP2c9-inh 0.79
CYP2c9-sub 0.01
CYP2d6-inh 0.037
CYP2d6-sub 0.065
CYP3a4-inh 0.926
CYP3a4-sub 0.744
Excretion
CL 11.294
T12 0.608
Toxicity
hERG 0.756
Ames 0.018
ROA 0.953
SkinSen 0.289
Carcinogencity 0.469
EI 0.02
Respiratory 0.968
NR-Aromatase 0.88
Antiviral Prediction
Antiviral Yes
Prediction 0.853533
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