Chemoinformaics analysis of 37-hydroxy-hexatetracont-1-en-15-one


Molecular Weight 675.224 nRot 43
Heavy Atom Molecular Weight 584.504 nRig 2
Exact Molecular Weight 674.694 nRing 0
Solubility: LogS -7.812 nHRing 0
Solubility: LogP 16.443 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 138 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 90 No. of Saturated Hetero Cycles 0
No. of Carbon atom 46 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 138.435
nHD 1 BPOL 91.1566
QED 0.052
Synth 2.998
Natural Product Likeliness 0.545
NR-PPAR-gamma 0.194
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.008
CACO-2 -5.642
MDCK 0.000000882
BBB 0
PPB 1.05141
VDSS 3.621
FU 0.00190649
CYP1A2-inh 0.009
CYP1A2-sub 0.092
CYP2c19-inh 0.048
CYP2c19-sub 0.034
CYP2c9-inh 0.004
CYP2c9-sub 0.987
CYP2d6-inh 0.006
CYP2d6-sub 0.024
CYP3a4-inh 0.107
CYP3a4-sub 0.004
CL 4.798
T12 0.006
hERG 0.529
Ames 0.005
ROA 0.001
SkinSen 0.99
Carcinogencity 0.008
EI 0.904
Respiratory 0.319
NR-Aromatase 0.016
Antiviral Yes
Prediction 0.628032