Chemoinformaics analysis of Cyclohexane, 1-methylene-4-(1-methylethylidene)-


Molecular Weight 136.238 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 8
Exact Molecular Weight 136.125 nRing 1
Solubility: LogS -3.272 nHRing 0
Solubility: LogP 3.487 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 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 27.3687
nHD 0 BPOL 16.0513
QED 0.447
Synth 3.251
Natural Product Likeliness 1.822
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.21
Pgp-sub 0
HIA 0.002
CACO-2 -4.52
MDCK 0.0000154
BBB 0.985
PPB 0.916353
VDSS 3.642
FU 0.0385916
CYP1A2-inh 0.74
CYP1A2-sub 0.558
CYP2c19-inh 0.138
CYP2c19-sub 0.594
CYP2c9-inh 0.109
CYP2c9-sub 0.876
CYP2d6-inh 0.015
CYP2d6-sub 0.676
CYP3a4-inh 0.024
CYP3a4-sub 0.214
CL 11.286
T12 0.365
hERG 0.02
Ames 0.007
ROA 0.008
SkinSen 0.098
Carcinogencity 0.841
EI 0.972
Respiratory 0.032
NR-Aromatase 0.009
Antiviral No
Prediction 0.938956