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

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Chemoinformaics analysis of Clivonidine


Physiochemical Properties
Molecular Weight 299.326 nRot 0
Heavy Atom Molecular Weight 282.19 nRig 25
Exact Molecular Weight 299.116 nRing 5
Solubility: LogS -3.357 nHRing 3
Solubility: LogP 2.6 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 44.0335
nHD 0 BPOL 24.8405
Medicinal Chemistry Properties
QED 0.541
Synth 4.221
Natural Product Likeliness 1.398
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.052
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.66
Distribution
MDCK 0.0000574
BBB 0.972
PPB 0.672964
VDSS 3.389
Metabolism
FU 0.264045
CYP1A2-inh 0.77
CYP1A2-sub 0.871
CYP2c19-inh 0.589
CYP2c19-sub 0.841
CYP2c9-inh 0.281
CYP2c9-sub 0.421
CYP2d6-inh 0.929
CYP2d6-sub 0.829
CYP3a4-inh 0.931
CYP3a4-sub 0.369
Excretion
CL 16.116
T12 0.708
Toxicity
hERG 0.045
Ames 0.067
ROA 0.786
SkinSen 0.077
Carcinogencity 0.155
EI 0.017
Respiratory 0.869
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.635767
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