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

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Chemoinformaics analysis of Cupreidine


Physiochemical Properties
Molecular Weight 310.397 nRot 3
Heavy Atom Molecular Weight 288.221 nRig 21
Exact Molecular Weight 310.168 nRing 5
Solubility: LogS -3.21 nHRing 4
Solubility: LogP 2.185 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 3
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 4 APOL 50.2034
nHD 2 BPOL 24.9206
Medicinal Chemistry Properties
QED 0.856
Synth 4.639
Natural Product Likeliness 1.179
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.024
Pgp-sub 0.004
HIA 0.042
CACO-2 -4.626
Distribution
MDCK 0.0000107
BBB 0.672
PPB 0.699539
VDSS 3.049
Metabolism
FU 0.346413
CYP1A2-inh 0.112
CYP1A2-sub 0.905
CYP2c19-inh 0.078
CYP2c19-sub 0.803
CYP2c9-inh 0.033
CYP2c9-sub 0.454
CYP2d6-inh 0.927
CYP2d6-sub 0.926
CYP3a4-inh 0.085
CYP3a4-sub 0.549
Excretion
CL 4.79
T12 0.459
Toxicity
hERG 0.385
Ames 0.036
ROA 0.295
SkinSen 0.113
Carcinogencity 0.262
EI 0.014
Respiratory 0.947
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.717487
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