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Chemoinformaics analysis of Galanganol C


Physiochemical Properties
Molecular Weight 432.516 nRot 6
Heavy Atom Molecular Weight 404.292 nRig 7
Exact Molecular Weight 432.194 nRing 4
Solubility: LogS -1.201 nHRing 1
Solubility: LogP 1.463 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 5 No. of Arom Bond 18
nHA 5 APOL 67.7702
nHD 4 BPOL 29.8258
Medicinal Chemistry Properties
QED 0.61
Synth 1.514
Natural Product Likeliness 0.325
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.01
CACO-2 -5.259
Distribution
MDCK 0.0000106
BBB 0.343
PPB 0.329271
VDSS 0.314
Metabolism
FU 0.554446
CYP1A2-inh 0.043
CYP1A2-sub 0.09
CYP2c19-inh 0.034
CYP2c19-sub 0.048
CYP2c9-inh 0.049
CYP2c9-sub 0.141
CYP2d6-inh 0.014
CYP2d6-sub 0.124
CYP3a4-inh 0.043
CYP3a4-sub 0.06
Excretion
CL 7.641
T12 0.927
Toxicity
hERG 0.041
Ames 0.009
ROA 0.222
SkinSen 0.316
Carcinogencity 0.026
EI 0.991
Respiratory 0.198
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.798992
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