Chemoinformaics analysis of 5-Ethylidene-1-methyl-cycloheptene


Molecular Weight 136.238 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 9
Exact Molecular Weight 136.125 nRing 1
Solubility: LogS -0.879 nHRing 0
Solubility: LogP 0.589 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 27.3687
nHD 0 BPOL 16.0513
QED 0.543
Synth 4.703
Natural Product Likeliness 1.177
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.09
HIA 0.01
CACO-2 -4.702
MDCK 0.00000926
BBB 0.773
PPB 0.156775
VDSS 2.928
FU 0.805338
CYP1A2-inh 0.02
CYP1A2-sub 0.502
CYP2c19-inh 0.028
CYP2c19-sub 0.951
CYP2c9-inh 0.006
CYP2c9-sub 0.169
CYP2d6-inh 0.072
CYP2d6-sub 0.71
CYP3a4-inh 0.006
CYP3a4-sub 0.897
CL 11.694
T12 0.426
hERG 0.022
Ames 0.044
ROA 0.02
SkinSen 0.477
Carcinogencity 0.7
EI 0.098
Respiratory 0.922
NR-Aromatase 0.003
Antiviral No
Prediction 0.921281