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

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Chemoinformaics analysis of Fungisterol


Physiochemical Properties
Molecular Weight 400.691 nRot 5
Heavy Atom Molecular Weight 352.307 nRig 7
Exact Molecular Weight 400.371 nRing 4
Solubility: LogS -0.215 nHRing 0
Solubility: LogP -1.116 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 79.5681
nHD 1 BPOL 48.1539
Medicinal Chemistry Properties
QED 0.485
Synth 4.279
Natural Product Likeliness 1.633
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.033
HIA 0.866
CACO-2 -5.286
Distribution
MDCK 0.000725603
BBB 0.362
PPB 0.137739
VDSS 0.43
Metabolism
FU 0.782777
CYP1A2-inh 0.007
CYP1A2-sub 0.845
CYP2c19-inh 0.008
CYP2c19-sub 0.67
CYP2c9-inh 0
CYP2c9-sub 0.186
CYP2d6-inh 0.002
CYP2d6-sub 0.084
CYP3a4-inh 0.006
CYP3a4-sub 0.043
Excretion
CL 2.038
T12 0.768
Toxicity
hERG 0.007
Ames 0.61
ROA 0.806
SkinSen 0.055
Carcinogencity 0.343
EI 0.019
Respiratory 0.968
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.695432
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