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Chemoinformaics analysis of Germitrine


Physiochemical Properties
Molecular Weight 735.912 nRot 7
Heavy Atom Molecular Weight 674.424 nRig 35
Exact Molecular Weight 735.419 nRing 7
Solubility: LogS -3.838 nHRing 3
Solubility: LogP 3.75 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 113 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 61 No. of Saturated Hetero Cycles 3
No. of Carbon atom 39 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 13 APOL 116.528
nHD 5 BPOL 72.4536
Medicinal Chemistry Properties
QED 0.189
Synth 7.531
Natural Product Likeliness 2.973
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.966
Pgp-sub 0.988
HIA 0.022
CACO-2 -5.234
Distribution
MDCK 0.000169182
BBB 0.12
PPB 0.661948
VDSS 0.732
Metabolism
FU 0.361367
CYP1A2-inh 0.007
CYP1A2-sub 0.18
CYP2c19-inh 0.013
CYP2c19-sub 0.509
CYP2c9-inh 0.007
CYP2c9-sub 0.02
CYP2d6-inh 0.006
CYP2d6-sub 0.114
CYP3a4-inh 0.432
CYP3a4-sub 0.365
Excretion
CL 3.553
T12 0.033
Toxicity
hERG 0.776
Ames 0.02
ROA 0.214
SkinSen 0.38
Carcinogencity 0.62
EI 0.008
Respiratory 0.973
NR-Aromatase 0.649
Antiviral Prediction
Antiviral Yes
Prediction 0.870063
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