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

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Chemoinformaics analysis of Minocycline


Physiochemical Properties
Molecular Weight 457.483 nRot 3
Heavy Atom Molecular Weight 430.267 nRig 26
Exact Molecular Weight 457.185 nRing 4
Solubility: LogS -2.249 nHRing 0
Solubility: LogP 0.656 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 3
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 9 APOL 65.3274
nHD 5 BPOL 32.5406
Medicinal Chemistry Properties
QED 0.481
Synth 4.528
Natural Product Likeliness 1.036
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.996
HIA 0.023
CACO-2 -6.25
Distribution
MDCK 0.0000213
BBB 0.045
PPB 0.684431
VDSS 1.669
Metabolism
FU 0.350521
CYP1A2-inh 0.021
CYP1A2-sub 0.091
CYP2c19-inh 0.023
CYP2c19-sub 0.118
CYP2c9-inh 0.026
CYP2c9-sub 0.055
CYP2d6-inh 0.009
CYP2d6-sub 0.219
CYP3a4-inh 0.185
CYP3a4-sub 0.733
Excretion
CL 3.927
T12 0.045
Toxicity
hERG 0.028
Ames 0.007
ROA 0.962
SkinSen 0.048
Carcinogencity 0.219
EI 0.011
Respiratory 0.833
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.804336
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