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

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Chemoinformaics analysis of Vicolide D


Physiochemical Properties
Molecular Weight 378.421 nRot 2
Heavy Atom Molecular Weight 352.213 nRig 21
Exact Molecular Weight 378.168 nRing 3
Solubility: LogS -2.576 nHRing 2
Solubility: LogP 1.15 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 56.3506
nHD 1 BPOL 33.8954
Medicinal Chemistry Properties
QED 0.336
Synth 5.394
Natural Product Likeliness 3.134
NR-PPAR-gamma 0.97
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.002
HIA 0.928
CACO-2 -4.843
Distribution
MDCK 0.0000272
BBB 0.822
PPB 0.414881
VDSS 0.529
Metabolism
FU 0.400001
CYP1A2-inh 0.018
CYP1A2-sub 0.2
CYP2c19-inh 0.02
CYP2c19-sub 0.501
CYP2c9-inh 0.022
CYP2c9-sub 0.078
CYP2d6-inh 0.003
CYP2d6-sub 0.145
CYP3a4-inh 0.259
CYP3a4-sub 0.318
Excretion
CL 9.037
T12 0.257
Toxicity
hERG 0.007
Ames 0.223
ROA 0.86
SkinSen 0.536
Carcinogencity 0.399
EI 0.017
Respiratory 0.925
NR-Aromatase 0.351
Antiviral Prediction
Antiviral Yes
Prediction 0.678417
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