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

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Chemoinformaics analysis of Meliantriol


Physiochemical Properties
Molecular Weight 490.725 nRot 3
Heavy Atom Molecular Weight 440.325 nRig 25
Exact Molecular Weight 490.366 nRing 5
Solubility: LogS -4.061 nHRing 1
Solubility: LogP 4.226 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 87.4497
nHD 4 BPOL 51.8964
Medicinal Chemistry Properties
QED 0.427
Synth 5.19
Natural Product Likeliness 3.192
NR-PPAR-gamma 0.12
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.456
Pgp-sub 0.01
HIA 0.024
CACO-2 -4.787
Distribution
MDCK 0.0000213
BBB 0.788
PPB 0.943958
VDSS 1.442
Metabolism
FU 0.0424559
CYP1A2-inh 0.003
CYP1A2-sub 0.177
CYP2c19-inh 0.011
CYP2c19-sub 0.936
CYP2c9-inh 0.07
CYP2c9-sub 0.139
CYP2d6-inh 0.003
CYP2d6-sub 0.389
CYP3a4-inh 0.085
CYP3a4-sub 0.412
Excretion
CL 11.782
T12 0.033
Toxicity
hERG 0.007
Ames 0.024
ROA 0.167
SkinSen 0.015
Carcinogencity 0.022
EI 0.006
Respiratory 0.97
NR-Aromatase 0.671
Antiviral Prediction
Antiviral No
Prediction 0.639931
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