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

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Chemoinformaics analysis of Melacacidin


Physiochemical Properties
Molecular Weight 306.27 nRot 1
Heavy Atom Molecular Weight 292.158 nRig 17
Exact Molecular Weight 306.074 nRing 3
Solubility: LogS -3.106 nHRing 1
Solubility: LogP -0.185 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 39.9991
nHD 6 BPOL 15.7809
Medicinal Chemistry Properties
QED 0.434
Synth 3.655
Natural Product Likeliness 2.194
NR-PPAR-gamma 0.898
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.438
CACO-2 -6.08
Distribution
MDCK 0.00000414
BBB 0.03
PPB 0.930844
VDSS 0.516
Metabolism
FU 0.120891
CYP1A2-inh 0.057
CYP1A2-sub 0.096
CYP2c19-inh 0.024
CYP2c19-sub 0.059
CYP2c9-inh 0.062
CYP2c9-sub 0.63
CYP2d6-inh 0.03
CYP2d6-sub 0.242
CYP3a4-inh 0.056
CYP3a4-sub 0.141
Excretion
CL 12.9
T12 0.834
Toxicity
hERG 0.03
Ames 0.559
ROA 0.477
SkinSen 0.929
Carcinogencity 0.153
EI 0.564
Respiratory 0.082
NR-Aromatase 0.746
Antiviral Prediction
Antiviral Yes
Prediction 0.850167
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