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

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Chemoinformaics analysis of Parishin C


Physiochemical Properties
Molecular Weight 728.653 nRot 15
Heavy Atom Molecular Weight 688.333 nRig 20
Exact Molecular Weight 728.216 nRing 4
Solubility: LogS -4.713 nHRing 2
Solubility: LogP 3.161 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 91 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 51 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 19 No. of Arom Bond 12
nHA 18 APOL 95.3497
nHD 10 BPOL 53.1483
Medicinal Chemistry Properties
QED 0.504
Synth 5.668
Natural Product Likeliness 3.839
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.494
Pgp-sub 0
HIA 0.002
CACO-2 -4.705
Distribution
MDCK 0.0000533
BBB 0.783
PPB 0.768927
VDSS 1.965
Metabolism
FU 0.212155
CYP1A2-inh 0.104
CYP1A2-sub 0.966
CYP2c19-inh 0.038
CYP2c19-sub 0.918
CYP2c9-inh 0.038
CYP2c9-sub 0.072
CYP2d6-inh 0.017
CYP2d6-sub 0.787
CYP3a4-inh 0.156
CYP3a4-sub 0.446
Excretion
CL 15.543
T12 0.068
Toxicity
hERG 0.664
Ames 0.583
ROA 0.263
SkinSen 0.202
Carcinogencity 0.838
EI 0.011
Respiratory 0.962
NR-Aromatase 0.031
Antiviral Prediction
Antiviral Yes
Prediction 0.753665
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