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

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Chemoinformaics analysis of Scoparinol


Physiochemical Properties
Molecular Weight 426.597 nRot 7
Heavy Atom Molecular Weight 388.293 nRig 20
Exact Molecular Weight 426.277 nRing 3
Solubility: LogS -4.844 nHRing 0
Solubility: LogP 4.464 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 73.6361
nHD 2 BPOL 40.7259
Medicinal Chemistry Properties
QED 0.458
Synth 4.293
Natural Product Likeliness 2.586
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.102
Pgp-sub 0.002
HIA 0.018
CACO-2 -4.591
Distribution
MDCK 0.0000278
BBB 0.875
PPB 0.950464
VDSS 0.42
Metabolism
FU 0.0182906
CYP1A2-inh 0.152
CYP1A2-sub 0.108
CYP2c19-inh 0.216
CYP2c19-sub 0.067
CYP2c9-inh 0.606
CYP2c9-sub 0.187
CYP2d6-inh 0.147
CYP2d6-sub 0.093
CYP3a4-inh 0.888
CYP3a4-sub 0.24
Excretion
CL 8.007
T12 0.628
Toxicity
hERG 0.033
Ames 0.008
ROA 0.049
SkinSen 0.949
Carcinogencity 0.041
EI 0.364
Respiratory 0.188
NR-Aromatase 0.169
Antiviral Prediction
Antiviral Yes
Prediction 0.74292
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A database of all the medicinal plants having PAN India presence.
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