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

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Chemoinformaics analysis of Fistucacidin


Physiochemical Properties
Molecular Weight 290.271 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 17
Exact Molecular Weight 290.079 nRing 3
Solubility: LogS -3.12 nHRing 1
Solubility: LogP 0.341 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 39.1971
nHD 5 BPOL 15.7809
Medicinal Chemistry Properties
QED 0.507
Synth 3.505
Natural Product Likeliness 2.165
NR-PPAR-gamma 0.769
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.164
CACO-2 -5.758
Distribution
MDCK 0.00000458
BBB 0.042
PPB 0.925549
VDSS 0.705
Metabolism
FU 0.141589
CYP1A2-inh 0.061
CYP1A2-sub 0.088
CYP2c19-inh 0.042
CYP2c19-sub 0.098
CYP2c9-inh 0.053
CYP2c9-sub 0.909
CYP2d6-inh 0.066
CYP2d6-sub 0.378
CYP3a4-inh 0.045
CYP3a4-sub 0.236
Excretion
CL 9.691
T12 0.778
Toxicity
hERG 0.032
Ames 0.261
ROA 0.613
SkinSen 0.866
Carcinogencity 0.356
EI 0.107
Respiratory 0.037
NR-Aromatase 0.696
Antiviral Prediction
Antiviral Yes
Prediction 0.898135
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