Chemoinformaics analysis of 6-Chromanol, 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-


Molecular Weight 402.663 nRot 12
Heavy Atom Molecular Weight 356.295 nRig 21
Exact Molecular Weight 402.35 nRing 2
Solubility: LogS -3.288 nHRing 1
Solubility: LogP 1.448 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 77.3665
nHD 1 BPOL 47.8835
QED 0.903
Synth 4.629
Natural Product Likeliness 1.545
NR-PPAR-gamma 0.639
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.891
Pgp-sub 0.01
HIA 0.03
CACO-2 -5.095
MDCK 0.0000271
BBB 0.364
PPB 0.86304
VDSS 1.017
FU 0.159353
CYP1A2-inh 0.033
CYP1A2-sub 0.793
CYP2c19-inh 0.445
CYP2c19-sub 0.892
CYP2c9-inh 0.278
CYP2c9-sub 0.607
CYP2d6-inh 0.034
CYP2d6-sub 0.6
CYP3a4-inh 0.543
CYP3a4-sub 0.92
CL 13.834
T12 0.725
hERG 0.061
Ames 0.072
ROA 0.27
SkinSen 0.184
Carcinogencity 0.586
EI 0.013
Respiratory 0.959
NR-Aromatase 0.792
Antiviral No
Prediction 0.674058