OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Germerine


Physiochemical Properties
Molecular Weight 693.875 nRot 6
Heavy Atom Molecular Weight 634.403 nRig 34
Exact Molecular Weight 693.409 nRing 7
Solubility: LogS -3.721 nHRing 3
Solubility: LogP 3.378 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 108 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 59 No. of Saturated Hetero Cycles 3
No. of Carbon atom 37 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 12 APOL 111.053
nHD 6 BPOL 67.8432
Medicinal Chemistry Properties
QED 0.221
Synth 7.483
Natural Product Likeliness 3
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.791
Pgp-sub 0.994
HIA 0.039
CACO-2 -5.269
Distribution
MDCK 0.000126171
BBB 0.121
PPB 0.637946
VDSS 0.664
Metabolism
FU 0.363468
CYP1A2-inh 0.008
CYP1A2-sub 0.678
CYP2c19-inh 0.011
CYP2c19-sub 0.629
CYP2c9-inh 0.006
CYP2c9-sub 0.026
CYP2d6-inh 0.005
CYP2d6-sub 0.138
CYP3a4-inh 0.399
CYP3a4-sub 0.258
Excretion
CL 4.021
T12 0.036
Toxicity
hERG 0.552
Ames 0.02
ROA 0.211
SkinSen 0.286
Carcinogencity 0.632
EI 0.008
Respiratory 0.975
NR-Aromatase 0.71
Antiviral Prediction
Antiviral Yes
Prediction 0.807966
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