Chemoinformaics analysis of Pentadec-8-en-2-one


Molecular Weight 224.388 nRot 11
Heavy Atom Molecular Weight 196.164 nRig 2
Exact Molecular Weight 224.214 nRing 0
Solubility: LogS -3.636 nHRing 0
Solubility: LogP 4.146 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 44.5222
nHD 0 BPOL 28.9578
QED 0.354
Synth 2.101
Natural Product Likeliness 1.105
NR-PPAR-gamma 0.333
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.017
CACO-2 -4.707
MDCK 0.0000217
BBB 0.903
PPB 0.968895
VDSS 1.893
FU 0.0190976
CYP1A2-inh 0.576
CYP1A2-sub 0.623
CYP2c19-inh 0.452
CYP2c19-sub 0.282
CYP2c9-inh 0.308
CYP2c9-sub 0.95
CYP2d6-inh 0.17
CYP2d6-sub 0.881
CYP3a4-inh 0.324
CYP3a4-sub 0.109
CL 5.161
T12 0.871
hERG 0.17
Ames 0.021
ROA 0.039
SkinSen 0.934
Carcinogencity 0.091
EI 0.987
Respiratory 0.607
NR-Aromatase 0.029
Antiviral Yes
Prediction 0.778958