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

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Chemoinformaics analysis of Pelankine


Physiochemical Properties
Molecular Weight 1101.29 nRot 17
Heavy Atom Molecular Weight 1012.58 nRig 47
Exact Molecular Weight 1100.58 nRing 8
Solubility: LogS -3.918 nHRing 4
Solubility: LogP 2.377 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 165 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 77 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 88 No. of Saturated Hetero Cycles 4
No. of Carbon atom 55 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 22 No. of Arom Bond 0
nHA 22 APOL 168.172
nHD 6 BPOL 113.454
Medicinal Chemistry Properties
QED 0.09
Synth 6.913
Natural Product Likeliness 2.084
NR-PPAR-gamma 0.021
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.996
Pgp-sub 0.912
HIA 0.447
CACO-2 -5.43
Distribution
MDCK 0.000345282
BBB 0.028
PPB 0.341503
VDSS 0.273
Metabolism
FU 0.12934
CYP1A2-inh 0
CYP1A2-sub 0.057
CYP2c19-inh 0
CYP2c19-sub 0.163
CYP2c9-inh 0
CYP2c9-sub 0.008
CYP2d6-inh 0.004
CYP2d6-sub 0.078
CYP3a4-inh 0.052
CYP3a4-sub 0.713
Excretion
CL 2.567
T12 0.008
Toxicity
hERG 0.034
Ames 0.113
ROA 0.999
SkinSen 0.002
Carcinogencity 0.101
EI 0.001
Respiratory 0.01
NR-Aromatase 0.732
Antiviral Prediction
Antiviral Yes
Prediction 0.865121
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