Chemoinformaics analysis of 3,3-Dimethyloctane-2,7-dione


Molecular Weight 1079.28 nRot 19
Heavy Atom Molecular Weight 988.561 nRig 1
Exact Molecular Weight 1078.59 nRing 8
Solubility: LogS -7.06 nHRing 4
Solubility: LogP 11.535 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 165 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 75 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 90 No. of Saturated Hetero Cycles 4
No. of Carbon atom 53 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 22 No. of Arom Bond 0
nHA 22 APOL 166.165
nHD 12 BPOL 107.649
QED 0.14
Synth 1.69
Natural Product Likeliness 0.231
NR-PPAR-gamma 0.944
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -5.254
MDCK 0.00000556
BBB 0.003
PPB 0.994205
VDSS 2.271
FU 0.00529236
CYP1A2-inh 0.058
CYP1A2-sub 0.136
CYP2c19-inh 0.141
CYP2c19-sub 0.048
CYP2c9-inh 0.027
CYP2c9-sub 0.997
CYP2d6-inh 0.042
CYP2d6-sub 0.018
CYP3a4-inh 0.074
CYP3a4-sub 0.005
CL 2.885
T12 0.112
hERG 0.309
Ames 0.004
ROA 0.008
SkinSen 0.967
Carcinogencity 0.023
EI 0.912
Respiratory 0.717
NR-Aromatase 0.103
Antiviral Yes
Prediction 0.842586