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

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Chemoinformaics analysis of Centipedic acid


Physiochemical Properties
Molecular Weight 316.441 nRot 10
Heavy Atom Molecular Weight 288.217 nRig 10
Exact Molecular Weight 316.204 nRing 1
Solubility: LogS -1.652 nHRing 1
Solubility: LogP 2.092 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 2 APOL 54.4762
nHD 1 BPOL 30.6938
Medicinal Chemistry Properties
QED 0.567
Synth 4.341
Natural Product Likeliness 1.343
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.02
HIA 0.06
CACO-2 -4.54
Distribution
MDCK 0.000205579
BBB 0.965
PPB 0.476548
VDSS 1.374
Metabolism
FU 0.620459
CYP1A2-inh 0.036
CYP1A2-sub 0.103
CYP2c19-inh 0.019
CYP2c19-sub 0.816
CYP2c9-inh 0.004
CYP2c9-sub 0.134
CYP2d6-inh 0.409
CYP2d6-sub 0.715
CYP3a4-inh 0.015
CYP3a4-sub 0.402
Excretion
CL 6.799
T12 0.523
Toxicity
hERG 0.006
Ames 0.058
ROA 0.658
SkinSen 0.055
Carcinogencity 0.955
EI 0.014
Respiratory 0.904
NR-Aromatase 0.012
Antiviral Prediction
Antiviral Yes
Prediction 0.543877
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