Chemoinformaics analysis of 2-Octylcyclopropene-1-Heptanol


Molecular Weight 266.469 nRot 14
Heavy Atom Molecular Weight 232.197 nRig 3
Exact Molecular Weight 266.261 nRing 1
Solubility: LogS -5.405 nHRing 0
Solubility: LogP 6.259 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 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 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 53.533
nHD 1 BPOL 34.109
QED 0.312
Synth 2.432
Natural Product Likeliness 0.84
NR-PPAR-gamma 0.92
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.134
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.703
MDCK 0.000016
BBB 0.147
PPB 0.970347
VDSS 3.57
FU 0.0123782
CYP1A2-inh 0.377
CYP1A2-sub 0.189
CYP2c19-inh 0.344
CYP2c19-sub 0.054
CYP2c9-inh 0.201
CYP2c9-sub 0.893
CYP2d6-inh 0.024
CYP2d6-sub 0.058
CYP3a4-inh 0.341
CYP3a4-sub 0.064
CL 6.619
T12 0.185
hERG 0.085
Ames 0.005
ROA 0.014
SkinSen 0.95
Carcinogencity 0.067
EI 0.908
Respiratory 0.141
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.619728