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

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Chemoinformaics analysis of Papracinine


Physiochemical Properties
Molecular Weight 546.701 nRot 4
Heavy Atom Molecular Weight 500.333 nRig 31
Exact Molecular Weight 546.319 nRing 6
Solubility: LogS -4.524 nHRing 2
Solubility: LogP 3.371 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 31 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 88.8585
nHD 3 BPOL 53.9595
Medicinal Chemistry Properties
QED 0.41
Synth 5.445
Natural Product Likeliness 2.282
NR-PPAR-gamma 0.115
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.037
Pgp-sub 0.144
HIA 0.759
CACO-2 -5.094
Distribution
MDCK 0.0000174
BBB 0.314
PPB 0.930876
VDSS 2.042
Metabolism
FU 0.0498333
CYP1A2-inh 0.008
CYP1A2-sub 0.8
CYP2c19-inh 0.012
CYP2c19-sub 0.627
CYP2c9-inh 0.086
CYP2c9-sub 0.108
CYP2d6-inh 0.008
CYP2d6-sub 0.419
CYP3a4-inh 0.18
CYP3a4-sub 0.37
Excretion
CL 12.002
T12 0.078
Toxicity
hERG 0.307
Ames 0.039
ROA 0.897
SkinSen 0.06
Carcinogencity 0.062
EI 0.005
Respiratory 0.946
NR-Aromatase 0.806
Antiviral Prediction
Antiviral Yes
Prediction 0.650306
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