Chemoinformaics analysis of 22-HYDROXYTETRATRIACONTAN-13-ONE


Molecular Weight 508.916 nRot 31
Heavy Atom Molecular Weight 440.372 nRig 2
Exact Molecular Weight 508.522 nRing 0
Solubility: LogS -1.365 nHRing 0
Solubility: LogP 1.886 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 104 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 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 103.726
nHD 1 BPOL 69.0861
QED 0.53
Synth 3.609
Natural Product Likeliness 0.797
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.006
CACO-2 -4.266
MDCK 0.0000243
BBB 0.998
PPB 0.823457
VDSS 0.881
FU 0.300864
CYP1A2-inh 0.32
CYP1A2-sub 0.601
CYP2c19-inh 0.062
CYP2c19-sub 0.802
CYP2c9-inh 0.018
CYP2c9-sub 0.247
CYP2d6-inh 0.031
CYP2d6-sub 0.348
CYP3a4-inh 0.042
CYP3a4-sub 0.279
CL 11.278
T12 0.874
hERG 0.005
Ames 0.107
ROA 0.05
SkinSen 0.073
Carcinogencity 0.043
EI 0.964
Respiratory 0.142
NR-Aromatase 0.003
Antiviral No
Prediction 0.581081