Chemoinformaics analysis of 2-NONANONE, 9-HYDROXY-


Molecular Weight 158.241 nRot 7
Heavy Atom Molecular Weight 140.097 nRig 1
Exact Molecular Weight 158.131 nRing 0
Solubility: LogS -0.486 nHRing 0
Solubility: LogP 0.993 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 28.6363
nHD 1 BPOL 18.9257
QED 0.575
Synth 1.851
Natural Product Likeliness 1.003
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.128
Pgp-sub 0.023
HIA 0.008
CACO-2 -4.399
MDCK 0.0000257
BBB 0.994
PPB 0.516698
VDSS 0.64
FU 0.569372
CYP1A2-inh 0.227
CYP1A2-sub 0.802
CYP2c19-inh 0.09
CYP2c19-sub 0.19
CYP2c9-inh 0.048
CYP2c9-sub 0.76
CYP2d6-inh 0.005
CYP2d6-sub 0.211
CYP3a4-inh 0.014
CYP3a4-sub 0.114
CL 7.76
T12 0.88
hERG 0.042
Ames 0.005
ROA 0.02
SkinSen 0.648
Carcinogencity 0.106
EI 0.981
Respiratory 0.024
NR-Aromatase 0.022
Antiviral No
Prediction 0.94598