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

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Chemoinformaics analysis of Furomollugin


Physiochemical Properties
Molecular Weight 242.23 nRot 1
Heavy Atom Molecular Weight 232.15 nRig 16
Exact Molecular Weight 242.058 nRing 3
Solubility: LogS -4.298 nHRing 1
Solubility: LogP 3.796 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 4 No. of Arom Bond 15
nHA 4 APOL 33.2559
nHD 1 BPOL 14.3721
Medicinal Chemistry Properties
QED 0.666
Synth 2.244
Natural Product Likeliness 0.868
NR-PPAR-gamma 0.937
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.026
CACO-2 -4.85
Distribution
MDCK 0.000028
BBB 0.232
PPB 0.958947
VDSS 0.501
Metabolism
FU 0.0699078
CYP1A2-inh 0.986
CYP1A2-sub 0.679
CYP2c19-inh 0.816
CYP2c19-sub 0.127
CYP2c9-inh 0.744
CYP2c9-sub 0.857
CYP2d6-inh 0.702
CYP2d6-sub 0.569
CYP3a4-inh 0.56
CYP3a4-sub 0.123
Excretion
CL 12.141
T12 0.486
Toxicity
hERG 0.008
Ames 0.431
ROA 0.178
SkinSen 0.483
Carcinogencity 0.904
EI 0.896
Respiratory 0.839
NR-Aromatase 0.133
Antiviral Prediction
Antiviral Yes
Prediction 0.659811
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