Chemoinformaics analysis of 2-Ethylcyclohexanone


Molecular Weight 126.199 nRot 1
Heavy Atom Molecular Weight 112.087 nRig 7
Exact Molecular Weight 126.104 nRing 1
Solubility: LogS -1.389 nHRing 0
Solubility: LogP 1.81 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 23.4971
nHD 0 BPOL 14.9129
QED 0.526
Synth 2.773
Natural Product Likeliness 0.577
NR-PPAR-gamma 0.403
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.372
MDCK 0.0000211
BBB 0.99
PPB 0.704077
VDSS 0.863
FU 0.261572
CYP1A2-inh 0.395
CYP1A2-sub 0.91
CYP2c19-inh 0.146
CYP2c19-sub 0.603
CYP2c9-inh 0.057
CYP2c9-sub 0.849
CYP2d6-inh 0.007
CYP2d6-sub 0.833
CYP3a4-inh 0.028
CYP3a4-sub 0.233
CL 10.654
T12 0.871
hERG 0.016
Ames 0.18
ROA 0.14
SkinSen 0.173
Carcinogencity 0.522
EI 0.933
Respiratory 0.396
NR-Aromatase 0.016
Antiviral No
Prediction 0.957439