Chemoinformaics analysis of 6-Methylhept-5-en-3-one


Molecular Weight 126.199 nRot 3
Heavy Atom Molecular Weight 112.087 nRig 2
Exact Molecular Weight 126.104 nRing 0
Solubility: LogS -1.844 nHRing 0
Solubility: LogP 2.289 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
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 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
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 0.53
Synth 2.821
Natural Product Likeliness 1.404
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.303
MDCK 0.0000327
BBB 0.993
PPB 0.879293
VDSS 0.694
FU 0.164713
CYP1A2-inh 0.405
CYP1A2-sub 0.41
CYP2c19-inh 0.098
CYP2c19-sub 0.883
CYP2c9-inh 0.047
CYP2c9-sub 0.273
CYP2d6-inh 0.006
CYP2d6-sub 0.433
CYP3a4-inh 0.036
CYP3a4-sub 0.391
CL 10.578
T12 0.771
hERG 0.019
Ames 0.247
ROA 0.739
SkinSen 0.84
Carcinogencity 0.893
EI 0.979
Respiratory 0.954
NR-Aromatase 0.003
Antiviral No
Prediction 0.95289