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

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Chemoinformaics analysis of Sophocarpine


Physiochemical Properties
Molecular Weight 246.354 nRot 0
Heavy Atom Molecular Weight 224.178 nRig 21
Exact Molecular Weight 246.173 nRing 4
Solubility: LogS -1.709 nHRing 4
Solubility: LogP 1.858 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 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 22 No. of Saturated Hetero Cycles 3
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 42.7214
nHD 0 BPOL 26.3586
Medicinal Chemistry Properties
QED 0.649
Synth 4.108
Natural Product Likeliness 1.982
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.024
Pgp-sub 0.08
HIA 0.029
CACO-2 -4.703
Distribution
MDCK 0.0000072
BBB 0.609
PPB 0.446437
VDSS 1.48
Metabolism
FU 0.594489
CYP1A2-inh 0.046
CYP1A2-sub 0.109
CYP2c19-inh 0.041
CYP2c19-sub 0.838
CYP2c9-inh 0.011
CYP2c9-sub 0.088
CYP2d6-inh 0.55
CYP2d6-sub 0.739
CYP3a4-inh 0.02
CYP3a4-sub 0.472
Excretion
CL 2.867
T12 0.718
Toxicity
hERG 0.047
Ames 0.009
ROA 0.72
SkinSen 0.943
Carcinogencity 0.647
EI 0.728
Respiratory 0.961
NR-Aromatase 0.018
Antiviral Prediction
Antiviral Yes
Prediction 0.782313
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