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

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Chemoinformaics analysis of CHEMBL518845


Physiochemical Properties
Molecular Weight 410.375 nRot 5
Heavy Atom Molecular Weight 388.199 nRig 19
Exact Molecular Weight 410.121 nRing 3
Solubility: LogS -2.147 nHRing 2
Solubility: LogP -0.315 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 54.4194
nHD 5 BPOL 29.8826
Medicinal Chemistry Properties
QED 0.435
Synth 4.027
Natural Product Likeliness 1.969
NR-PPAR-gamma 0.087
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.984
HIA 0.869
CACO-2 -5.654
Distribution
MDCK 0.000162507
BBB 0.561
PPB 0.704947
VDSS 0.836
Metabolism
FU 0.239514
CYP1A2-inh 0.058
CYP1A2-sub 0.216
CYP2c19-inh 0.013
CYP2c19-sub 0.106
CYP2c9-inh 0.003
CYP2c9-sub 0.463
CYP2d6-inh 0.014
CYP2d6-sub 0.353
CYP3a4-inh 0.023
CYP3a4-sub 0.07
Excretion
CL 5.474
T12 0.489
Toxicity
hERG 0.069
Ames 0.12
ROA 0.035
SkinSen 0.021
Carcinogencity 0.042
EI 0.014
Respiratory 0.032
NR-Aromatase 0.293
Antiviral Prediction
Antiviral Yes
Prediction 0.661678
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