Chemoinformaics analysis of 12A-HYDROXYROTENONE


Molecular Weight 410.422 nRot 3
Heavy Atom Molecular Weight 388.246 nRig 27
Exact Molecular Weight 410.137 nRing 5
Solubility: LogS -4.88 nHRing 3
Solubility: LogP 3.598 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 58.6934
nHD 1 BPOL 31.6186
QED 0.779
Synth 4.023
Natural Product Likeliness 2.181
NR-PPAR-gamma 0.818
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.617
Pgp-sub 0.001
HIA 0.014
CACO-2 -4.831
MDCK 0.0000247
BBB 0.211
PPB 0.917187
VDSS 0.888
FU 0.0797626
CYP1A2-inh 0.077
CYP1A2-sub 0.884
CYP2c19-inh 0.52
CYP2c19-sub 0.869
CYP2c9-inh 0.355
CYP2c9-sub 0.838
CYP2d6-inh 0.11
CYP2d6-sub 0.914
CYP3a4-inh 0.659
CYP3a4-sub 0.876
CL 6.208
T12 0.105
hERG 0.082
Ames 0.347
ROA 0.776
SkinSen 0.428
Carcinogencity 0.688
EI 0.02
Respiratory 0.722
NR-Aromatase 0.663
Antiviral Yes
Prediction 0.722911