Chemoinformaics analysis of Cpfnikyedjfrat-ypovqpidsa-


Molecular Weight 550.689 nRot 4
Heavy Atom Molecular Weight 504.321 nRig 31
Exact Molecular Weight 550.314 nRing 6
Solubility: LogS -3.778 nHRing 2
Solubility: LogP 3.337 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 85 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 87.9905
nHD 4 BPOL 53.9595
QED 0.358
Synth 5.389
Natural Product Likeliness 2.663
NR-PPAR-gamma 0.79
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.023
Pgp-sub 0.998
HIA 0.87
CACO-2 -5.921
MDCK 0.0000216
BBB 0.095
PPB 0.92383
VDSS 0.695
FU 0.083805
CYP1A2-inh 0.008
CYP1A2-sub 0.876
CYP2c19-inh 0.007
CYP2c19-sub 0.548
CYP2c9-inh 0.037
CYP2c9-sub 0.06
CYP2d6-inh 0.006
CYP2d6-sub 0.14
CYP3a4-inh 0.381
CYP3a4-sub 0.168
CL 3.119
T12 0.303
hERG 0.499
Ames 0.03
ROA 0.754
SkinSen 0.832
Carcinogencity 0.18
EI 0.011
Respiratory 0.967
NR-Aromatase 0.845
Antiviral Yes
Prediction 0.615437