Chemoinformaics analysis of DODECAN-3-YLBENZENE


Molecular Weight 246.438 nRot 10
Heavy Atom Molecular Weight 216.198 nRig 3
Exact Molecular Weight 246.235 nRing 1
Solubility: LogS -4.53 nHRing 0
Solubility: LogP 5.058 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 50.0638
nHD 0 BPOL 30.0962
QED 0.469
Synth 3.75
Natural Product Likeliness 1.589
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.098
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.435
MDCK 0.000023
BBB 0.985
PPB 0.924742
VDSS 1.675
FU 0.0675302
CYP1A2-inh 0.813
CYP1A2-sub 0.194
CYP2c19-inh 0.444
CYP2c19-sub 0.849
CYP2c9-inh 0.146
CYP2c9-sub 0.229
CYP2d6-inh 0.081
CYP2d6-sub 0.306
CYP3a4-inh 0.349
CYP3a4-sub 0.333
CL 12.337
T12 0.148
hERG 0.016
Ames 0.029
ROA 0.044
SkinSen 0.14
Carcinogencity 0.196
EI 0.475
Respiratory 0.857
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.719899