Chemoinformaics analysis of (+)-6-Hydroxy-2,6-dimethyl-7-octen-4-one


Molecular Weight 170.252 nRot 5
Heavy Atom Molecular Weight 152.108 nRig 2
Exact Molecular Weight 170.131 nRing 0
Solubility: LogS -1.405 nHRing 0
Solubility: LogP 1.351 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 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 10 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 30.3063
nHD 1 BPOL 18.9257
QED 0.535
Synth 2.18
Natural Product Likeliness 0.634
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.068
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.401
MDCK 0.000027
BBB 0.99
PPB 0.665736
VDSS 0.32
FU 0.553569
CYP1A2-inh 0.738
CYP1A2-sub 0.884
CYP2c19-inh 0.226
CYP2c19-sub 0.802
CYP2c9-inh 0.079
CYP2c9-sub 0.726
CYP2d6-inh 0.007
CYP2d6-sub 0.31
CYP3a4-inh 0.012
CYP3a4-sub 0.239
CL 6.87
T12 0.781
hERG 0.044
Ames 0.398
ROA 0.279
SkinSen 0.824
Carcinogencity 0.093
EI 0.991
Respiratory 0.49
NR-Aromatase 0.021
Antiviral No
Prediction 0.940017