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Chemoinformaics analysis of rubiyunnanol A


Physiochemical Properties
Molecular Weight 440.712 nRot 1
Heavy Atom Molecular Weight 392.328 nRig 25
Exact Molecular Weight 440.365 nRing 5
Solubility: LogS -5.116 nHRing 0
Solubility: LogP 6.135 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 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 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 83.7101
nHD 2 BPOL 48.1539
Medicinal Chemistry Properties
QED 0.465
Synth 5.067
Natural Product Likeliness 3.482
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.993
Pgp-sub 0.001
HIA 0.018
CACO-2 -4.882
Distribution
MDCK 0.00000971
BBB 0.627
PPB 0.979975
VDSS 1.388
Metabolism
FU 0.0270966
CYP1A2-inh 0.01
CYP1A2-sub 0.271
CYP2c19-inh 0.053
CYP2c19-sub 0.966
CYP2c9-inh 0.136
CYP2c9-sub 0.291
CYP2d6-inh 0.016
CYP2d6-sub 0.351
CYP3a4-inh 0.37
CYP3a4-sub 0.8
Excretion
CL 19.075
T12 0.018
Toxicity
hERG 0.093
Ames 0.013
ROA 0.128
SkinSen 0.752
Carcinogencity 0.047
EI 0.009
Respiratory 0.975
NR-Aromatase 0.791
Antiviral Prediction
Antiviral No
Prediction 0.728199
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