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Chemoinformaics analysis of Dolichin A


Physiochemical Properties
Molecular Weight 340.375 nRot 3
Heavy Atom Molecular Weight 320.215 nRig 21
Exact Molecular Weight 340.131 nRing 4
Solubility: LogS -3.682 nHRing 2
Solubility: LogP 3.041 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 50.7459
nHD 3 BPOL 23.5361
Medicinal Chemistry Properties
QED 0.748
Synth 3.945
Natural Product Likeliness 2.801
NR-PPAR-gamma 0.923
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.001
HIA 0.007
CACO-2 -5.008
Distribution
MDCK 0.0000113
BBB 0.029
PPB 0.959688
VDSS 0.643
Metabolism
FU 0.033586
CYP1A2-inh 0.432
CYP1A2-sub 0.917
CYP2c19-inh 0.383
CYP2c19-sub 0.557
CYP2c9-inh 0.444
CYP2c9-sub 0.927
CYP2d6-inh 0.64
CYP2d6-sub 0.879
CYP3a4-inh 0.141
CYP3a4-sub 0.545
Excretion
CL 13.206
T12 0.288
Toxicity
hERG 0.107
Ames 0.277
ROA 0.485
SkinSen 0.928
Carcinogencity 0.435
EI 0.385
Respiratory 0.302
NR-Aromatase 0.871
Antiviral Prediction
Antiviral Yes
Prediction 0.779639
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