Chemoinformaics analysis of Tetracontane-1,40-diol


Molecular Weight 595.094 nRot 39
Heavy Atom Molecular Weight 512.438 nRig 2
Exact Molecular Weight 594.631 nRing 0
Solubility: LogS -0.137 nHRing 0
Solubility: LogP -2.165 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 124 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 42 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 40 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 123.081
nHD 2 BPOL 82.263
QED 0.267
Synth 4.078
Natural Product Likeliness 1.116
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.028
HIA 0.901
CACO-2 -5.506
MDCK 0.00370195
BBB 0.859
PPB 0.185803
VDSS 0.283
FU 0.770803
CYP1A2-inh 0.005
CYP1A2-sub 0.039
CYP2c19-inh 0.012
CYP2c19-sub 0.06
CYP2c9-inh 0.002
CYP2c9-sub 0.034
CYP2d6-inh 0.002
CYP2d6-sub 0.095
CYP3a4-inh 0.006
CYP3a4-sub 0.028
CL 1.619
T12 0.825
hERG 0.078
Ames 0.231
ROA 0.012
SkinSen 0.215
Carcinogencity 0.009
EI 0.025
Respiratory 0.437
NR-Aromatase 0.008
Antiviral No
Prediction 0.549149