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Chemoinformaics analysis of Ephedrannin A


Physiochemical Properties
Molecular Weight 556.479 nRot 2
Heavy Atom Molecular Weight 536.319 nRig 38
Exact Molecular Weight 556.101 nRing 7
Solubility: LogS -3.551 nHRing 3
Solubility: LogP 4.094 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 4
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 28
No. of Oxygen atom 11 No. of Arom Bond 29
nHA 11 APOL 72.2579
nHD 7 BPOL 26.1401
Medicinal Chemistry Properties
QED 0.167
Synth 4.902
Natural Product Likeliness 1.759
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.026
Pgp-sub 0.003
HIA 0.592
CACO-2 -6.214
Distribution
MDCK 0.0000062
BBB 0.002
PPB 0.941146
VDSS 0.477
Metabolism
FU 0.0332325
CYP1A2-inh 0.105
CYP1A2-sub 0.097
CYP2c19-inh 0.042
CYP2c19-sub 0.045
CYP2c9-inh 0.75
CYP2c9-sub 0.913
CYP2d6-inh 0.115
CYP2d6-sub 0.16
CYP3a4-inh 0.35
CYP3a4-sub 0.201
Excretion
CL 6.349
T12 0.534
Toxicity
hERG 0.018
Ames 0.805
ROA 0.737
SkinSen 0.826
Carcinogencity 0.591
EI 0.862
Respiratory 0.033
NR-Aromatase 0.986
Antiviral Prediction
Antiviral Yes
Prediction 0.794865
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