Chemoinformaics analysis of 37-hydroxy-hentetracontan-19-one


Molecular Weight 607.105 nRot 38
Heavy Atom Molecular Weight 524.449 nRig 1
Exact Molecular Weight 606.631 nRing 0
Solubility: LogS -7.592 nHRing 0
Solubility: LogP 14.858 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 125 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 82 No. of Saturated Hetero Cycles 0
No. of Carbon atom 41 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 124.751
nHD 1 BPOL 83.131
QED 0.071
Synth 2.666
Natural Product Likeliness 0.441
NR-PPAR-gamma 0.356
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.009
HIA 0.006
CACO-2 -5.567
MDCK 0.00000149
BBB 0
PPB 1.01189
VDSS 3.077
FU 0.00405287
CYP1A2-inh 0.013
CYP1A2-sub 0.106
CYP2c19-inh 0.06
CYP2c19-sub 0.039
CYP2c9-inh 0.006
CYP2c9-sub 0.986
CYP2d6-inh 0.013
CYP2d6-sub 0.012
CYP3a4-inh 0.105
CYP3a4-sub 0.004
CL 5.034
T12 0.014
hERG 0.708
Ames 0.003
ROA 0.002
SkinSen 0.981
Carcinogencity 0.008
EI 0.9
Respiratory 0.531
NR-Aromatase 0.037
Antiviral Yes
Prediction 0.563346