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

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Chemoinformaics analysis of Albafuran B


Physiochemical Properties
Molecular Weight 378.468 nRot 6
Heavy Atom Molecular Weight 352.26 nRig 18
Exact Molecular Weight 378.183 nRing 3
Solubility: LogS -2.654 nHRing 1
Solubility: LogP 6.592 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 60.6246
nHD 3 BPOL 27.8194
Medicinal Chemistry Properties
QED 0.431
Synth 2.866
Natural Product Likeliness 1.823
NR-PPAR-gamma 0.72
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.812
Pgp-sub 0.811
HIA 0.01
CACO-2 -4.976
Distribution
MDCK 0.0000174
BBB 0.011
PPB 0.997146
VDSS 1.058
Metabolism
FU 0.00850213
CYP1A2-inh 0.976
CYP1A2-sub 0.248
CYP2c19-inh 0.96
CYP2c19-sub 0.057
CYP2c9-inh 0.679
CYP2c9-sub 0.958
CYP2d6-inh 0.965
CYP2d6-sub 0.893
CYP3a4-inh 0.528
CYP3a4-sub 0.121
Excretion
CL 7.899
T12 0.382
Toxicity
hERG 0.164
Ames 0.009
ROA 0.046
SkinSen 0.952
Carcinogencity 0.037
EI 0.898
Respiratory 0.512
NR-Aromatase 0.91
Antiviral Prediction
Antiviral Yes
Prediction 0.716448
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