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

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Chemoinformaics analysis of Sophoridine


Physiochemical Properties
Molecular Weight 248.37 nRot 0
Heavy Atom Molecular Weight 224.178 nRig 21
Exact Molecular Weight 248.189 nRing 4
Solubility: LogS -1.57 nHRing 4
Solubility: LogP 1.636 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 4
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 44.055
nHD 0 BPOL 28.365
Medicinal Chemistry Properties
QED 0.653
Synth 3.707
Natural Product Likeliness 1.171
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.02
Pgp-sub 0.351
HIA 0.011
CACO-2 -4.796
Distribution
MDCK 0.00000953
BBB 0.436
PPB 0.219592
VDSS 1.102
Metabolism
FU 0.674633
CYP1A2-inh 0.044
CYP1A2-sub 0.103
CYP2c19-inh 0.055
CYP2c19-sub 0.835
CYP2c9-inh 0.022
CYP2c9-sub 0.06
CYP2d6-inh 0.628
CYP2d6-sub 0.62
CYP3a4-inh 0.049
CYP3a4-sub 0.746
Excretion
CL 4.608
T12 0.759
Toxicity
hERG 0.038
Ames 0.006
ROA 0.141
SkinSen 0.853
Carcinogencity 0.349
EI 0.367
Respiratory 0.686
NR-Aromatase 0.023
Antiviral Prediction
Antiviral Yes
Prediction 0.768425
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