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

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Chemoinformaics analysis of SOPHORANONE


Physiochemical Properties
Molecular Weight 460.614 nRot 7
Heavy Atom Molecular Weight 424.326 nRig 21
Exact Molecular Weight 460.261 nRing 3
Solubility: LogS -4.091 nHRing 1
Solubility: LogP 8.169 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 77.3125
nHD 2 BPOL 38.7195
Medicinal Chemistry Properties
QED 0.425
Synth 3.701
Natural Product Likeliness 1.641
NR-PPAR-gamma 0.932
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.882
Pgp-sub 0.037
HIA 0.009
CACO-2 -4.748
Distribution
MDCK 0.0000193
BBB 0.025
PPB 0.873674
VDSS 5.04
Metabolism
FU 0.129376
CYP1A2-inh 0.175
CYP1A2-sub 0.189
CYP2c19-inh 0.917
CYP2c19-sub 0.089
CYP2c9-inh 0.918
CYP2c9-sub 0.956
CYP2d6-inh 0.397
CYP2d6-sub 0.415
CYP3a4-inh 0.312
CYP3a4-sub 0.181
Excretion
CL 20.09
T12 0.052
Toxicity
hERG 0.069
Ames 0.018
ROA 0.781
SkinSen 0.928
Carcinogencity 0.085
EI 0.465
Respiratory 0.864
NR-Aromatase 0.549
Antiviral Prediction
Antiviral Yes
Prediction 0.880095
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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