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Chemoinformaics analysis of Stenophyllanin B


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 -2.568 nHRing 4
Solubility: LogP 2.446 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 7.499
Natural Product Likeliness 1.251
NR-PPAR-gamma 0.038
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.231
Pgp-sub 0
HIA 1
CACO-2 -7.51
Distribution
MDCK 0.00000189
BBB 0
PPB 0.956779
VDSS 0.031
Metabolism
FU 0.818026
CYP1A2-inh 0.004
CYP1A2-sub 0.004
CYP2c19-inh 0.003
CYP2c19-sub 0.014
CYP2c9-inh 0.101
CYP2c9-sub 0.012
CYP2d6-inh 0
CYP2d6-sub 0.052
CYP3a4-inh 0.001
CYP3a4-sub 0.011
Excretion
CL 9.755
T12 0.932
Toxicity
hERG 0.003
Ames 0.06
ROA 0
SkinSen 0.966
Carcinogencity 0.003
EI 0.946
Respiratory 0
NR-Aromatase 0.164
Antiviral Prediction
Antiviral Yes
Prediction 0.614615
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