Chemoinformaics analysis of 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL


Molecular Weight 370.439 nRot 22
Heavy Atom Molecular Weight 336.167 nRig 0
Exact Molecular Weight 370.22 nRing 0
Solubility: LogS 0.182 nHRing 0
Solubility: LogP -0.989 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 56.609
nHD 2 BPOL 46.261
QED 0.234
Synth 1.99
Natural Product Likeliness 0.02
NR-PPAR-gamma 0.186
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.005
HIA 0.385
CACO-2 -4.851
MDCK 0.0000132
BBB 0.038
PPB 0.101459
VDSS 0.401
FU 0.425344
CYP1A2-inh 0.001
CYP1A2-sub 0.026
CYP2c19-inh 0.006
CYP2c19-sub 0.048
CYP2c9-inh 0
CYP2c9-sub 0.001
CYP2d6-inh 0
CYP2d6-sub 0.013
CYP3a4-inh 0.003
CYP3a4-sub 0.075
CL 1.82
T12 0.516
hERG 0.989
Ames 0.036
ROA 0.006
SkinSen 0.926
Carcinogencity 0.518
EI 0.989
Respiratory 0.001
NR-Aromatase 0.749
Antiviral Yes
Prediction 0.60042