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

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Chemoinformaics analysis of Neoanisatin


Physiochemical Properties
Molecular Weight 312.318 nRot 0
Heavy Atom Molecular Weight 292.158 nRig 20
Exact Molecular Weight 312.121 nRing 4
Solubility: LogS -3.736 nHRing 2
Solubility: LogP 0.516 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 43.9999
nHD 3 BPOL 25.2721
Medicinal Chemistry Properties
QED 0.498
Synth 6.658
Natural Product Likeliness 3.582
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.216
HIA 0.015
CACO-2 -5.616
Distribution
MDCK 0.0000623
BBB 0.736
PPB 0.389513
VDSS 0.429
Metabolism
FU 0.535672
CYP1A2-inh 0.021
CYP1A2-sub 0.683
CYP2c19-inh 0.024
CYP2c19-sub 0.79
CYP2c9-inh 0.011
CYP2c9-sub 0.1
CYP2d6-inh 0.004
CYP2d6-sub 0.135
CYP3a4-inh 0.054
CYP3a4-sub 0.279
Excretion
CL 2.178
T12 0.523
Toxicity
hERG 0.026
Ames 0.65
ROA 0.222
SkinSen 0.072
Carcinogencity 0.322
EI 0.075
Respiratory 0.112
NR-Aromatase 0.937
Antiviral Prediction
Antiviral Yes
Prediction 0.789396
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