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Chemoinformaics analysis of Glabratephrin


Physiochemical Properties
Molecular Weight 420.417 nRot 2
Heavy Atom Molecular Weight 400.257 nRig 29
Exact Molecular Weight 420.121 nRing 5
Solubility: LogS -4.483 nHRing 3
Solubility: LogP 4.061 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 59.0299
nHD 0 BPOL 29.6121
Medicinal Chemistry Properties
QED 0.587
Synth 4.228
Natural Product Likeliness 1.227
NR-PPAR-gamma 0.939
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0
HIA 0.006
CACO-2 -4.776
Distribution
MDCK 0.0000437
BBB 0.088
PPB 0.914347
VDSS 1.041
Metabolism
FU 0.0817883
CYP1A2-inh 0.617
CYP1A2-sub 0.269
CYP2c19-inh 0.751
CYP2c19-sub 0.112
CYP2c9-inh 0.892
CYP2c9-sub 0.579
CYP2d6-inh 0.068
CYP2d6-sub 0.204
CYP3a4-inh 0.173
CYP3a4-sub 0.573
Excretion
CL 3.009
T12 0.174
Toxicity
hERG 0.009
Ames 0.907
ROA 0.895
SkinSen 0.682
Carcinogencity 0.932
EI 0.045
Respiratory 0.346
NR-Aromatase 0.885
Antiviral Prediction
Antiviral Yes
Prediction 0.684473
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