Chemoinformaics analysis of 3-(6-METHYLHEPT-5-EN-2-YL)-6-METHYLIDENECYCLOHEXENE


Molecular Weight 204.357 nRot 4
Heavy Atom Molecular Weight 180.165 nRig 15
Exact Molecular Weight 204.188 nRing 1
Solubility: LogS -1.453 nHRing 0
Solubility: LogP 0.691 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.674
Synth 3.249
Natural Product Likeliness 0.376
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.13
HIA 0.01
CACO-2 -4.411
MDCK 0.000024
BBB 0.981
PPB 0.630344
VDSS 1.391
FU 0.478974
CYP1A2-inh 0.119
CYP1A2-sub 0.392
CYP2c19-inh 0.036
CYP2c19-sub 0.723
CYP2c9-inh 0.015
CYP2c9-sub 0.637
CYP2d6-inh 0.031
CYP2d6-sub 0.855
CYP3a4-inh 0.011
CYP3a4-sub 0.271
CL 5.468
T12 0.582
hERG 0.024
Ames 0.391
ROA 0.926
SkinSen 0.581
Carcinogencity 0.904
EI 0.23
Respiratory 0.896
NR-Aromatase 0.033
Antiviral Yes
Prediction 0.79814