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

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Chemoinformaics analysis of Neolinderan


Physiochemical Properties
Molecular Weight 260.289 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 19
Exact Molecular Weight 260.105 nRing 4
Solubility: LogS -4.244 nHRing 3
Solubility: LogP 3.138 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 4 No. of Arom Bond 5
nHA 4 APOL 38.9267
nHD 0 BPOL 22.1273
Medicinal Chemistry Properties
QED 0.739
Synth 5.437
Natural Product Likeliness 2.247
NR-PPAR-gamma 0.941
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.048
HIA 0.011
CACO-2 -4.686
Distribution
MDCK 0.0000201
BBB 0.03
PPB 0.964961
VDSS 2.491
Metabolism
FU 0.0327946
CYP1A2-inh 0.534
CYP1A2-sub 0.745
CYP2c19-inh 0.038
CYP2c19-sub 0.145
CYP2c9-inh 0.247
CYP2c9-sub 0.359
CYP2d6-inh 0.046
CYP2d6-sub 0.844
CYP3a4-inh 0.189
CYP3a4-sub 0.215
Excretion
CL 11.801
T12 0.342
Toxicity
hERG 0.011
Ames 0.015
ROA 0.945
SkinSen 0.127
Carcinogencity 0.85
EI 0.013
Respiratory 0.893
NR-Aromatase 0.87
Antiviral Prediction
Antiviral Yes
Prediction 0.673819
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