Chemoinformaics analysis of DIACETONE ALCOHOL


Molecular Weight 116.16 nRot 2
Heavy Atom Molecular Weight 104.064 nRig 1
Exact Molecular Weight 116.084 nRing 0
Solubility: LogS 0.678 nHRing 0
Solubility: LogP -0.149 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 19.6255
nHD 1 BPOL 12.9065
QED 0.577
Synth 2.594
Natural Product Likeliness 1.182
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.006
HIA 0.01
CACO-2 -4.416
MDCK 0.0000248
BBB 0.797
PPB 0.21341
VDSS 0.575
FU 0.837931
CYP1A2-inh 0.027
CYP1A2-sub 0.353
CYP2c19-inh 0.037
CYP2c19-sub 0.819
CYP2c9-inh 0.015
CYP2c9-sub 0.829
CYP2d6-inh 0.009
CYP2d6-sub 0.622
CYP3a4-inh 0.006
CYP3a4-sub 0.188
CL 8.106
T12 0.748
hERG 0.021
Ames 0.006
ROA 0.008
SkinSen 0.241
Carcinogencity 0.069
EI 0.988
Respiratory 0.005
NR-Aromatase 0.005
Antiviral No
Prediction 0.950833