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Chemoinformaics analysis of Glaucanol B Acetate


Physiochemical Properties
Molecular Weight 428.701 nRot 1
Heavy Atom Molecular Weight 380.317 nRig 26
Exact Molecular Weight 428.365 nRing 5
Solubility: LogS -6.948 nHRing 0
Solubility: LogP 7.283 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 82.0401
nHD 0 BPOL 50.7579
Medicinal Chemistry Properties
QED 0.398
Synth 4.471
Natural Product Likeliness 2.319
NR-PPAR-gamma 0.034
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.44
Pgp-sub 0
HIA 0.008
CACO-2 -5
Distribution
MDCK 0.00000965
BBB 0.264
PPB 0.983495
VDSS 1.289
Metabolism
FU 0.0186335
CYP1A2-inh 0.02
CYP1A2-sub 0.367
CYP2c19-inh 0.063
CYP2c19-sub 0.965
CYP2c9-inh 0.065
CYP2c9-sub 0.454
CYP2d6-inh 0.066
CYP2d6-sub 0.665
CYP3a4-inh 0.137
CYP3a4-sub 0.54
Excretion
CL 8.728
T12 0.024
Toxicity
hERG 0.015
Ames 0.026
ROA 0.05
SkinSen 0.426
Carcinogencity 0.012
EI 0.3
Respiratory 0.831
NR-Aromatase 0.416
Antiviral Prediction
Antiviral No
Prediction 0.583058
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