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

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Chemoinformaics analysis of marckine


Physiochemical Properties
Molecular Weight 475.633 nRot 5
Heavy Atom Molecular Weight 438.337 nRig 31
Exact Molecular Weight 475.283 nRing 6
Solubility: LogS -2.731 nHRing 4
Solubility: LogP 4.315 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 37 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 15
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 5 APOL 78.8073
nHD 3 BPOL 43.4407
Medicinal Chemistry Properties
QED 0.478
Synth 4.061
Natural Product Likeliness 1.203
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.148
Pgp-sub 0.999
HIA 0.006
CACO-2 -5.686
Distribution
MDCK 0.00000803
BBB 0.614
PPB 0.784346
VDSS 2.468
Metabolism
FU 0.13147
CYP1A2-inh 0.154
CYP1A2-sub 0.945
CYP2c19-inh 0.173
CYP2c19-sub 0.903
CYP2c9-inh 0.023
CYP2c9-sub 0.466
CYP2d6-inh 0.824
CYP2d6-sub 0.947
CYP3a4-inh 0.171
CYP3a4-sub 0.921
Excretion
CL 5.203
T12 0.695
Toxicity
hERG 0.951
Ames 0.166
ROA 0.852
SkinSen 0.705
Carcinogencity 0.047
EI 0.009
Respiratory 0.89
NR-Aromatase 0.681
Antiviral Prediction
Antiviral Yes
Prediction 0.899117
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