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Chemoinformaics analysis of Vernodalidimer A


Physiochemical Properties
Molecular Weight 720.724 nRot 7
Heavy Atom Molecular Weight 680.404 nRig 49
Exact Molecular Weight 720.242 nRing 8
Solubility: LogS -4.154 nHRing 6
Solubility: LogP 1.432 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 92 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 6
No. of Carbon atom 38 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 101.36
nHD 1 BPOL 58.3563
Medicinal Chemistry Properties
QED 0.175
Synth 7.811
Natural Product Likeliness 2.08
NR-PPAR-gamma 0.964
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.436
CACO-2 -5.759
Distribution
MDCK 0.0000443
BBB 0.152
PPB 0.600596
VDSS 1.238
Metabolism
FU 0.246471
CYP1A2-inh 0.029
CYP1A2-sub 0.407
CYP2c19-inh 0.195
CYP2c19-sub 0.08
CYP2c9-inh 0.737
CYP2c9-sub 0.003
CYP2d6-inh 0.016
CYP2d6-sub 0.024
CYP3a4-inh 0.95
CYP3a4-sub 0.174
Excretion
CL 6.25
T12 0.08
Toxicity
hERG 0.104
Ames 0.853
ROA 0.854
SkinSen 0.839
Carcinogencity 0.759
EI 0.039
Respiratory 0.937
NR-Aromatase 0.828
Antiviral Prediction
Antiviral Yes
Prediction 0.834129
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