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

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Chemoinformaics analysis of Glycomaurrol


Physiochemical Properties
Molecular Weight 265.356 nRot 2
Heavy Atom Molecular Weight 246.204 nRig 17
Exact Molecular Weight 265.147 nRing 3
Solubility: LogS -5.419 nHRing 1
Solubility: LogP 6.386 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 1 No. of Arom Bond 15
nHA 1 APOL 44.6311
nHD 2 BPOL 19.6309
Medicinal Chemistry Properties
QED 0.471
Synth 5.33
Natural Product Likeliness 2.902
NR-PPAR-gamma 0.119
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.957
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.491
Distribution
MDCK 0.0000196
BBB 0.057
PPB 0.962461
VDSS 2.589
Metabolism
FU 0.0448486
CYP1A2-inh 0.068
CYP1A2-sub 0.116
CYP2c19-inh 0.154
CYP2c19-sub 0.89
CYP2c9-inh 0.243
CYP2c9-sub 0.304
CYP2d6-inh 0.019
CYP2d6-sub 0.134
CYP3a4-inh 0.495
CYP3a4-sub 0.277
Excretion
CL 11.174
T12 0.125
Toxicity
hERG 0.017
Ames 0.008
ROA 0.01
SkinSen 0.929
Carcinogencity 0.79
EI 0.058
Respiratory 0.011
NR-Aromatase 0.05
Antiviral Prediction
Antiviral Yes
Prediction 0.67712
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