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

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Chemoinformaics analysis of REYNOSIN


Physiochemical Properties
Molecular Weight 248.322 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 18
Exact Molecular Weight 248.141 nRing 3
Solubility: LogS -3.166 nHRing 1
Solubility: LogP 1.773 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 40.7919
nHD 1 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.406
Synth 4.414
Natural Product Likeliness 3.748
NR-PPAR-gamma 0.588
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.051
CACO-2 -4.706
Distribution
MDCK 0.0000241
BBB 0.992
PPB 0.579937
VDSS 0.983
Metabolism
FU 0.457713
CYP1A2-inh 0.159
CYP1A2-sub 0.34
CYP2c19-inh 0.033
CYP2c19-sub 0.262
CYP2c9-inh 0.104
CYP2c9-sub 0.094
CYP2d6-inh 0.027
CYP2d6-sub 0.588
CYP3a4-inh 0.033
CYP3a4-sub 0.223
Excretion
CL 13.761
T12 0.098
Toxicity
hERG 0.011
Ames 0.03
ROA 0.878
SkinSen 0.129
Carcinogencity 0.201
EI 0.029
Respiratory 0.963
NR-Aromatase 0.029
Antiviral Prediction
Antiviral Yes
Prediction 0.859739
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