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

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Chemoinformaics analysis of Panaquinquecol 6


Physiochemical Properties
Molecular Weight 318.413 nRot 9
Heavy Atom Molecular Weight 292.205 nRig 7
Exact Molecular Weight 318.183 nRing 1
Solubility: LogS -4.268 nHRing 1
Solubility: LogP 4.341 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 52.2746
nHD 1 BPOL 30.4234
Medicinal Chemistry Properties
QED 0.233
Synth 4.55
Natural Product Likeliness 2.13
NR-PPAR-gamma 0.84
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.846
CACO-2 -4.572
Distribution
MDCK 0.0000222
BBB 0.492
PPB 1.00602
VDSS 1.405
Metabolism
FU 0.0226735
CYP1A2-inh 0.088
CYP1A2-sub 0.127
CYP2c19-inh 0.775
CYP2c19-sub 0.531
CYP2c9-inh 0.86
CYP2c9-sub 0.932
CYP2d6-inh 0.016
CYP2d6-sub 0.203
CYP3a4-inh 0.774
CYP3a4-sub 0.199
Excretion
CL 3.502
T12 0.119
Toxicity
hERG 0
Ames 0.57
ROA 0.923
SkinSen 0.813
Carcinogencity 0.124
EI 0.548
Respiratory 0.949
NR-Aromatase 0.919
Antiviral Prediction
Antiviral Yes
Prediction 0.710793
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