Chemoinformaics analysis of DEOXYRIBONUCLEIC-ACID


Molecular Weight 523.369 nRot 11
Heavy Atom Molecular Weight 492.121 nRig 19
Exact Molecular Weight 523.133 nRing 3
Solubility: LogS -0.042 nHRing 3
Solubility: LogP -4.103 No. of Aliphatic Rings 3
Acid Count 2 No. of Aromatic Rings 0
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 3
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 13 No. of Arom Bond 0
nHA 14 APOL 66.7066
nHD 7 BPOL 58.9574
QED 0.182
Synth 6.828
Natural Product Likeliness 0.629
NR-PPAR-gamma 0.445
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.137
HIA 0.871
CACO-2 -6.288
MDCK 0.000257395
BBB 0.446
PPB -0.00540795
VDSS 0.345
FU 0.999411
CYP1A2-inh 0
CYP1A2-sub 0.011
CYP2c19-inh 0.037
CYP2c19-sub 0.035
CYP2c9-inh 0.041
CYP2c9-sub 0.048
CYP2d6-inh 0.025
CYP2d6-sub 0.141
CYP3a4-inh 0.004
CYP3a4-sub 0.033
CL 1.603
T12 0.671
hERG 0.366
Ames 0.276
ROA 0.003
SkinSen 0.354
Carcinogencity 0.643
EI 0.006
Respiratory 0.098
NR-Aromatase 0.012
Antiviral Yes
Prediction 0.753408