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

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Chemoinformaics analysis of (+)-erysovine


Physiochemical Properties
Molecular Weight 257.377 nRot 1
Heavy Atom Molecular Weight 234.193 nRig 20
Exact Molecular Weight 257.178 nRing 4
Solubility: LogS -4.441 nHRing 2
Solubility: LogP 4.321 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 45.6282
nHD 0 BPOL 26.5198
Medicinal Chemistry Properties
QED 0.765
Synth 3.781
Natural Product Likeliness 0.813
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.982
Pgp-sub 0.007
HIA 0.003
CACO-2 -4.705
Distribution
MDCK 0.0000156
BBB 0.987
PPB 0.638684
VDSS 2.09
Metabolism
FU 0.265542
CYP1A2-inh 0.1
CYP1A2-sub 0.955
CYP2c19-inh 0.467
CYP2c19-sub 0.971
CYP2c9-inh 0.086
CYP2c9-sub 0.361
CYP2d6-inh 0.95
CYP2d6-sub 0.916
CYP3a4-inh 0.264
CYP3a4-sub 0.889
Excretion
CL 11.189
T12 0.099
Toxicity
hERG 0.856
Ames 0.093
ROA 0.601
SkinSen 0.925
Carcinogencity 0.227
EI 0.037
Respiratory 0.966
NR-Aromatase 0.208
Antiviral Prediction
Antiviral No
Prediction 0.680699
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