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Chemoinformaics analysis of Rugosin C


Physiochemical Properties
Molecular Weight 1076.74 nRot 5
Heavy Atom Molecular Weight 1044.49 nRig 61
Exact Molecular Weight 1076.1 nRing 9
Solubility: LogS -3.324 nHRing 3
Solubility: LogP 2.115 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 109 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 77 No. of Aromatic Carbocycles 6
nHetero 30 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 47 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 36
No. of Oxygen atom 30 No. of Arom Bond 36
nHA 29 APOL 123.887
nHD 18 BPOL 48.5946
Medicinal Chemistry Properties
QED 0.067
Synth 6.247
Natural Product Likeliness 1.128
NR-PPAR-gamma 0.037
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.07
Pgp-sub 0
HIA 1
CACO-2 -7.408
Distribution
MDCK 0.00000319
BBB 0
PPB 0.916655
VDSS 0.169
Metabolism
FU 0.923533
CYP1A2-inh 0.006
CYP1A2-sub 0.002
CYP2c19-inh 0.003
CYP2c19-sub 0.01
CYP2c9-inh 0.137
CYP2c9-sub 0.003
CYP2d6-inh 0
CYP2d6-sub 0.029
CYP3a4-inh 0.001
CYP3a4-sub 0.001
Excretion
CL 7.542
T12 0.96
Toxicity
hERG 0.008
Ames 0.063
ROA 0
SkinSen 0.966
Carcinogencity 0.01
EI 0.944
Respiratory 0
NR-Aromatase 0.176
Antiviral Prediction
Antiviral Yes
Prediction 0.686406
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