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Chemoinformaics analysis of Stenophyllanin A


Physiochemical Properties
Molecular Weight 1208.91 nRot 5
Heavy Atom Molecular Weight 1168.58 nRig 71
Exact Molecular Weight 1208.16 nRing 11
Solubility: LogS -3.277 nHRing 4
Solubility: LogP 2.427 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 7
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 127 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 87 No. of Aromatic Carbocycles 7
nHetero 31 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 56 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 42
No. of Oxygen atom 31 No. of Arom Bond 42
nHA 31 APOL 145.054
nHD 20 BPOL 54.8843
Medicinal Chemistry Properties
QED 0.067
Synth 7.495
Natural Product Likeliness 1.271
NR-PPAR-gamma 0.034
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.178
Pgp-sub 0
HIA 1
CACO-2 -7.49
Distribution
MDCK 0.00000213
BBB 0
PPB 0.934532
VDSS 0.034
Metabolism
FU 0.820247
CYP1A2-inh 0.005
CYP1A2-sub 0.005
CYP2c19-inh 0.003
CYP2c19-sub 0.013
CYP2c9-inh 0.104
CYP2c9-sub 0.013
CYP2d6-inh 0
CYP2d6-sub 0.052
CYP3a4-inh 0.001
CYP3a4-sub 0.011
Excretion
CL 10.076
T12 0.939
Toxicity
hERG 0.004
Ames 0.058
ROA 0.001
SkinSen 0.967
Carcinogencity 0.002
EI 0.949
Respiratory 0
NR-Aromatase 0.158
Antiviral Prediction
Antiviral Yes
Prediction 0.706782
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