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

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Chemoinformaics analysis of Fouquierol


Physiochemical Properties
Molecular Weight 460.743 nRot 5
Heavy Atom Molecular Weight 408.327 nRig 21
Exact Molecular Weight 460.392 nRing 4
Solubility: LogS -4.524 nHRing 0
Solubility: LogP 5.234 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 87.1792
nHD 3 BPOL 52.1668
Medicinal Chemistry Properties
QED 0.41
Synth 4.905
Natural Product Likeliness 3.088
NR-PPAR-gamma 0.043
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.771
Pgp-sub 0
HIA 0.004
CACO-2 -4.929
Distribution
MDCK 0.0000268
BBB 0.143
PPB 0.909294
VDSS 1.126
Metabolism
FU 0.0540591
CYP1A2-inh 0.021
CYP1A2-sub 0.446
CYP2c19-inh 0.051
CYP2c19-sub 0.945
CYP2c9-inh 0.191
CYP2c9-sub 0.487
CYP2d6-inh 0.008
CYP2d6-sub 0.81
CYP3a4-inh 0.261
CYP3a4-sub 0.399
Excretion
CL 4.66
T12 0.109
Toxicity
hERG 0.034
Ames 0.001
ROA 0.182
SkinSen 0.611
Carcinogencity 0.011
EI 0.261
Respiratory 0.958
NR-Aromatase 0.078
Antiviral Prediction
Antiviral No
Prediction 0.745186
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