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

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Chemoinformaics analysis of Argentatin C


Physiochemical Properties
Molecular Weight 488.753 nRot 5
Heavy Atom Molecular Weight 436.337 nRig 23
Exact Molecular Weight 488.387 nRing 5
Solubility: LogS -4.304 nHRing 0
Solubility: LogP 4.635 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 87 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 89.6512
nHD 3 BPOL 53.0348
Medicinal Chemistry Properties
QED 0.46
Synth 5.976
Natural Product Likeliness 2.781
NR-PPAR-gamma 0.037
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.614
Pgp-sub 0.011
HIA 0.02
CACO-2 -5.098
Distribution
MDCK 0.000014
BBB 0.84
PPB 0.938492
VDSS 1.16
Metabolism
FU 0.0365025
CYP1A2-inh 0.007
CYP1A2-sub 0.414
CYP2c19-inh 0.03
CYP2c19-sub 0.937
CYP2c9-inh 0.136
CYP2c9-sub 0.305
CYP2d6-inh 0.006
CYP2d6-sub 0.125
CYP3a4-inh 0.881
CYP3a4-sub 0.648
Excretion
CL 7.893
T12 0.297
Toxicity
hERG 0.063
Ames 0.014
ROA 0.715
SkinSen 0.199
Carcinogencity 0.304
EI 0.015
Respiratory 0.975
NR-Aromatase 0.683
Antiviral Prediction
Antiviral Yes
Prediction 0.639826
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