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Chemoinformaics analysis of Anhydrobarakol


Physiochemical Properties
Molecular Weight 214.22 nRot 0
Heavy Atom Molecular Weight 204.14 nRig 16
Exact Molecular Weight 214.063 nRing 3
Solubility: LogS -3.58 nHRing 2
Solubility: LogP 3.057 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 3 APOL 30.7839
nHD 0 BPOL 14.3721
Medicinal Chemistry Properties
QED 0.577
Synth 2.846
Natural Product Likeliness 1.064
NR-PPAR-gamma 0.689
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.995
HIA 0.005
CACO-2 -4.763
Distribution
MDCK 0.0000165
BBB 0.023
PPB 0.787753
VDSS 0.859
Metabolism
FU 0.132661
CYP1A2-inh 0.986
CYP1A2-sub 0.966
CYP2c19-inh 0.771
CYP2c19-sub 0.529
CYP2c9-inh 0.43
CYP2c9-sub 0.856
CYP2d6-inh 0.598
CYP2d6-sub 0.904
CYP3a4-inh 0.238
CYP3a4-sub 0.373
Excretion
CL 7.252
T12 0.535
Toxicity
hERG 0.01
Ames 0.476
ROA 0.093
SkinSen 0.575
Carcinogencity 0.686
EI 0.978
Respiratory 0.265
NR-Aromatase 0.706
Antiviral Prediction
Antiviral Yes
Prediction 0.694922
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