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

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Chemoinformaics analysis of CHEMBL231550


Physiochemical Properties
Molecular Weight 452.591 nRot 1
Heavy Atom Molecular Weight 416.303 nRig 34
Exact Molecular Weight 452.256 nRing 6
Solubility: LogS -5.699 nHRing 3
Solubility: LogP 4.53 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 69 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 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 74.7746
nHD 0 BPOL 43.0595
Medicinal Chemistry Properties
QED 0.408
Synth 6.087
Natural Product Likeliness 2.588
NR-PPAR-gamma 0.91
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0
HIA 0.011
CACO-2 -4.932
Distribution
MDCK 0.0000168
BBB 0.184
PPB 0.97415
VDSS 0.65
Metabolism
FU 0.0174225
CYP1A2-inh 0.051
CYP1A2-sub 0.393
CYP2c19-inh 0.339
CYP2c19-sub 0.859
CYP2c9-inh 0.528
CYP2c9-sub 0.079
CYP2d6-inh 0.028
CYP2d6-sub 0.162
CYP3a4-inh 0.837
CYP3a4-sub 0.9
Excretion
CL 18.954
T12 0.078
Toxicity
hERG 0.004
Ames 0.009
ROA 0.148
SkinSen 0.846
Carcinogencity 0.258
EI 0.01
Respiratory 0.919
NR-Aromatase 0.634
Antiviral Prediction
Antiviral Yes
Prediction 0.708596
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