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Chemoinformaics analysis of Scutianine D


Physiochemical Properties
Molecular Weight 584.717 nRot 8
Heavy Atom Molecular Weight 544.397 nRig 33
Exact Molecular Weight 584.3 nRing 5
Solubility: LogS -4.174 nHRing 2
Solubility: LogP 3.93 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 83 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 18
No. of Oxygen atom 5 No. of Arom Bond 18
nHA 6 APOL 91.8617
nHD 4 BPOL 47.8883
Medicinal Chemistry Properties
QED 0.277
Synth 5.305
Natural Product Likeliness 1.05
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.009
HIA 0.023
CACO-2 -5.489
Distribution
MDCK 0.00000829
BBB 0.279
PPB 0.948037
VDSS 2.808
Metabolism
FU 0.0194919
CYP1A2-inh 0.051
CYP1A2-sub 0.073
CYP2c19-inh 0.841
CYP2c19-sub 0.813
CYP2c9-inh 0.927
CYP2c9-sub 0.22
CYP2d6-inh 0.904
CYP2d6-sub 0.444
CYP3a4-inh 0.965
CYP3a4-sub 0.516
Excretion
CL 3.202
T12 0.376
Toxicity
hERG 0.467
Ames 0.047
ROA 0.531
SkinSen 0.029
Carcinogencity 0.024
EI 0.005
Respiratory 0.067
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.892719
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