Chemoinformaics analysis of 27-METHYL-1,3-OCTACOSANEDIOL


Molecular Weight 440.797 nRot 26
Heavy Atom Molecular Weight 380.317 nRig 0
Exact Molecular Weight 440.459 nRing 0
Solubility: LogS -6.953 nHRing 0
Solubility: LogP 10.799 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 91 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 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 90.0416
nHD 2 BPOL 60.1924
QED 0.131
Synth 2.423
Natural Product Likeliness 0.635
NR-PPAR-gamma 0.269
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.366
HIA 0.005
CACO-2 -5.154
MDCK 0.00000793
BBB 0.004
PPB 0.977097
VDSS 1.992
FU 0.0124347
CYP1A2-inh 0.051
CYP1A2-sub 0.148
CYP2c19-inh 0.094
CYP2c19-sub 0.047
CYP2c9-inh 0.041
CYP2c9-sub 0.981
CYP2d6-inh 0.023
CYP2d6-sub 0.009
CYP3a4-inh 0.12
CYP3a4-sub 0.016
CL 5.609
T12 0.034
hERG 0.345
Ames 0.003
ROA 0.003
SkinSen 0.978
Carcinogencity 0.015
EI 0.915
Respiratory 0.366
NR-Aromatase 0.166
Antiviral No
Prediction 0.565635