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

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Chemoinformaics analysis of Randilongin


Physiochemical Properties
Molecular Weight 613.024 nRot 33
Heavy Atom Molecular Weight 540.448 nRig 8
Exact Molecular Weight 612.548 nRing 1
Solubility: LogS -7.641 nHRing 0
Solubility: LogP 15.004 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 116 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 0
No. of Carbon atom 41 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 118.885
nHD 1 BPOL 74.8349
Medicinal Chemistry Properties
QED 0.049
Synth 2.417
Natural Product Likeliness 0.283
NR-PPAR-gamma 0.215
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.029
HIA 0.005
CACO-2 -5.585
Distribution
MDCK 0.00000197
BBB 0.001
PPB 1.0679
VDSS 5.75
Metabolism
FU 0.00242194
CYP1A2-inh 0.019
CYP1A2-sub 0.1
CYP2c19-inh 0.098
CYP2c19-sub 0.039
CYP2c9-inh 0.01
CYP2c9-sub 0.995
CYP2d6-inh 0.054
CYP2d6-sub 0.018
CYP3a4-inh 0.124
CYP3a4-sub 0.015
Excretion
CL 4.533
T12 0.012
Toxicity
hERG 0.943
Ames 0.012
ROA 0.008
SkinSen 0.994
Carcinogencity 0.022
EI 0.92
Respiratory 0.305
NR-Aromatase 0.107
Antiviral Prediction
Antiviral No
Prediction 0.607657
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