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Chemoinformaics analysis of Episappanol


Physiochemical Properties
Molecular Weight 304.298 nRot 2
Heavy Atom Molecular Weight 288.17 nRig 17
Exact Molecular Weight 304.095 nRing 3
Solubility: LogS -3.212 nHRing 1
Solubility: LogP 1.223 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 42.2007
nHD 5 BPOL 17.7873
Medicinal Chemistry Properties
QED 0.533
Synth 3.497
Natural Product Likeliness 2.041
NR-PPAR-gamma 0.06
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.274
HIA 0.552
CACO-2 -5.824
Distribution
MDCK 0.000005
BBB 0.029
PPB 0.952404
VDSS 0.676
Metabolism
FU 0.0636066
CYP1A2-inh 0.619
CYP1A2-sub 0.116
CYP2c19-inh 0.158
CYP2c19-sub 0.059
CYP2c9-inh 0.318
CYP2c9-sub 0.891
CYP2d6-inh 0.457
CYP2d6-sub 0.742
CYP3a4-inh 0.475
CYP3a4-sub 0.203
Excretion
CL 14.157
T12 0.885
Toxicity
hERG 0.038
Ames 0.739
ROA 0.34
SkinSen 0.929
Carcinogencity 0.074
EI 0.888
Respiratory 0.123
NR-Aromatase 0.865
Antiviral Prediction
Antiviral Yes
Prediction 0.820806
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