Chemoinformaics analysis of Cyclohexane,1,2,4- triethenyl


Molecular Weight 162.276 nRot 3
Heavy Atom Molecular Weight 144.132 nRig 9
Exact Molecular Weight 162.141 nRing 1
Solubility: LogS -4.928 nHRing 0
Solubility: LogP 4.306 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 32.0423
nHD 0 BPOL 18.0577
QED 0.556
Synth 4.388
Natural Product Likeliness 1.594
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0
HIA 0.006
CACO-2 -4.493
MDCK 0.000024
BBB 0.19
PPB 0.943953
VDSS 1.506
FU 0.00829512
CYP1A2-inh 0.196
CYP1A2-sub 0.899
CYP2c19-inh 0.482
CYP2c19-sub 0.874
CYP2c9-inh 0.149
CYP2c9-sub 0.384
CYP2d6-inh 0.231
CYP2d6-sub 0.935
CYP3a4-inh 0.935
CYP3a4-sub 0.676
CL 1.93
T12 0.133
hERG 0.015
Ames 0.03
ROA 0.067
SkinSen 0.051
Carcinogencity 0.065
EI 0.955
Respiratory 0.035
NR-Aromatase 0.003
Antiviral No
Prediction 0.790075