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Chemoinformaics analysis of lanolactoside C


Physiochemical Properties
Molecular Weight 985.127 nRot 11
Heavy Atom Molecular Weight 908.519 nRig 50
Exact Molecular Weight 984.493 nRing 9
Solubility: LogS -3.038 nHRing 5
Solubility: LogP 0.816 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 145 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 69 No. of Aromatic Carbocycles 0
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 4
No. of Carbon atom 49 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 20 No. of Arom Bond 0
nHA 20 APOL 148.546
nHD 8 BPOL 95.3397
Medicinal Chemistry Properties
QED 0.112
Synth 6.718
Natural Product Likeliness 2.093
NR-PPAR-gamma 0.877
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.033
Pgp-sub 0.156
HIA 0.814
CACO-2 -6.112
Distribution
MDCK 0.000317229
BBB 0.061
PPB 0.345037
VDSS -0.034
Metabolism
FU 0.164873
CYP1A2-inh 0
CYP1A2-sub 0.057
CYP2c19-inh 0.001
CYP2c19-sub 0.075
CYP2c9-inh 0
CYP2c9-sub 0.046
CYP2d6-inh 0
CYP2d6-sub 0.125
CYP3a4-inh 0.015
CYP3a4-sub 0.235
Excretion
CL 3.947
T12 0.024
Toxicity
hERG 0.199
Ames 0.089
ROA 0.997
SkinSen 0.008
Carcinogencity 0.101
EI 0.002
Respiratory 0.448
NR-Aromatase 0.822
Antiviral Prediction
Antiviral Yes
Prediction 0.830456
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