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

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Chemoinformaics analysis of Pedunculagin


Physiochemical Properties
Molecular Weight 784.544 nRot 0
Heavy Atom Molecular Weight 760.352 nRig 49
Exact Molecular Weight 784.076 nRing 7
Solubility: LogS -3.61 nHRing 3
Solubility: LogP 1.504 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 56 No. of Aromatic Carbocycles 4
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 22 No. of Arom Bond 24
nHA 22 APOL 90.427
nHD 13 BPOL 36.229
Medicinal Chemistry Properties
QED 0.066
Synth 5.422
Natural Product Likeliness 0.963
NR-PPAR-gamma 0.236
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.382
Pgp-sub 0.001
HIA 1
CACO-2 -7.048
Distribution
MDCK 0.00000599
BBB 0
PPB 0.882581
VDSS 0.453
Metabolism
FU 0.37951
CYP1A2-inh 0.015
CYP1A2-sub 0.006
CYP2c19-inh 0.006
CYP2c19-sub 0.022
CYP2c9-inh 0.339
CYP2c9-sub 0.019
CYP2d6-inh 0
CYP2d6-sub 0.071
CYP3a4-inh 0.009
CYP3a4-sub 0.005
Excretion
CL 9.075
T12 0.963
Toxicity
hERG 0.022
Ames 0.102
ROA 0
SkinSen 0.942
Carcinogencity 0.007
EI 0.912
Respiratory 0.001
NR-Aromatase 0.164
Antiviral Prediction
Antiviral Yes
Prediction 0.814809
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