Chemoinformaics analysis of Dodecamethylcyclohexasiloxane


Molecular Weight 444.93 nRot 0
Heavy Atom Molecular Weight 408.642 nRig 12
Exact Molecular Weight 444.113 nRing 1
Solubility: LogS -7.707 nHRing 1
Solubility: LogP 5.991 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 82.0365
nHD 0 BPOL 139.171
QED 0.519
Synth 4.441
Natural Product Likeliness 0.016
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.047
Pgp-sub 0.277
HIA 0.971
CACO-2 -5.901
MDCK 0.0000795
BBB 0
PPB 1.08228
VDSS 3.286
FU 0.2019
CYP1A2-inh 0.235
CYP1A2-sub 0.97
CYP2c19-inh 0.866
CYP2c19-sub 0.955
CYP2c9-inh 0.851
CYP2c9-sub 0.97
CYP2d6-inh 0.021
CYP2d6-sub 0.93
CYP3a4-inh 0.41
CYP3a4-sub 0.067
CL 2.556
T12 0.179
hERG 0.428
Ames 0.038
ROA 0.001
SkinSen 0.935
Carcinogencity 0.034
EI 0.997
Respiratory 0.05
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.72321