Chemoinformaics analysis of 1,1-DIETHOXYOCTANE


Molecular Weight 202.338 nRot 10
Heavy Atom Molecular Weight 176.13 nRig 0
Exact Molecular Weight 202.193 nRing 0
Solubility: LogS -3.863 nHRing 0
Solubility: LogP 4.188 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 38.9806
nHD 0 BPOL 29.5554
QED 0.397
Synth 2.17
Natural Product Likeliness 0.34
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.028
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.266
MDCK 0.0000273
BBB 0.243
PPB 0.938319
VDSS 1.426
FU 0.0518517
CYP1A2-inh 0.155
CYP1A2-sub 0.744
CYP2c19-inh 0.567
CYP2c19-sub 0.812
CYP2c9-inh 0.342
CYP2c9-sub 0.351
CYP2d6-inh 0.006
CYP2d6-sub 0.106
CYP3a4-inh 0.042
CYP3a4-sub 0.154
CL 10.328
T12 0.233
hERG 0.073
Ames 0.005
ROA 0.013
SkinSen 0.534
Carcinogencity 0.081
EI 0.921
Respiratory 0.031
NR-Aromatase 0.017
Antiviral Yes
Prediction 0.728469