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Chemoinformaics analysis of Galanganol B


Physiochemical Properties
Molecular Weight 675.995 nRot 27
Heavy Atom Molecular Weight 610.475 nRig 11
Exact Molecular Weight 675.486 nRing 3
Solubility: LogS -3.854 nHRing 1
Solubility: LogP 4.131 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 114 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 49 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 65 No. of Saturated Hetero Cycles 1
No. of Carbon atom 43 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 120.262
nHD 1 BPOL 72.7225
Medicinal Chemistry Properties
QED 0.572
Synth 3.699
Natural Product Likeliness 1.159
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.678
Distribution
MDCK 0.0000143
BBB 0.034
PPB 0.935797
VDSS 3.694
Metabolism
FU 0.0710732
CYP1A2-inh 0.985
CYP1A2-sub 0.875
CYP2c19-inh 0.839
CYP2c19-sub 0.787
CYP2c9-inh 0.768
CYP2c9-sub 0.541
CYP2d6-inh 0.973
CYP2d6-sub 0.468
CYP3a4-inh 0.719
CYP3a4-sub 0.318
Excretion
CL 4.129
T12 0.746
Toxicity
hERG 0.055
Ames 0.005
ROA 0.032
SkinSen 0.951
Carcinogencity 0.739
EI 0.171
Respiratory 0.825
NR-Aromatase 0.341
Antiviral Prediction
Antiviral Yes
Prediction 0.711528
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