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

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Chemoinformaics analysis of CHEMBL113381


Physiochemical Properties
Molecular Weight 423.302 nRot 6
Heavy Atom Molecular Weight 409.19 nRig 21
Exact Molecular Weight 423.008 nRing 3
Solubility: LogS -3.017 nHRing 1
Solubility: LogP 2.027 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 17
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 7 APOL 53.6971
nHD 3 BPOL 34.4669
Medicinal Chemistry Properties
QED 0.51
Synth 2.604
Natural Product Likeliness -1.413
NR-PPAR-gamma 0.932
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.177
HIA 0.901
CACO-2 -6.893
Distribution
MDCK 0.0000168
BBB 0.022
PPB 0.98675
VDSS 0.407
Metabolism
FU 0.0100485
CYP1A2-inh 0.477
CYP1A2-sub 0.117
CYP2c19-inh 0.784
CYP2c19-sub 0.632
CYP2c9-inh 0.931
CYP2c9-sub 0.991
CYP2d6-inh 0.612
CYP2d6-sub 0.117
CYP3a4-inh 0.597
CYP3a4-sub 0.727
Excretion
CL 0.474
T12 0.144
Toxicity
hERG 0.016
Ames 0.004
ROA 0.023
SkinSen 0.239
Carcinogencity 0.962
EI 0.018
Respiratory 0.062
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.835305
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