Chemoinformaics analysis of cis-2,6-Dimethyl-1-methylenecyclohexane


Molecular Weight 124.227 nRot 0
Heavy Atom Molecular Weight 108.099 nRig 7
Exact Molecular Weight 124.125 nRing 1
Solubility: LogS -3.375 nHRing 0
Solubility: LogP 3.223 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 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 9 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 25.6987
nHD 0 BPOL 16.0513
QED 0.435
Synth 3.602
Natural Product Likeliness 1.494
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.379
MDCK 0.0000218
BBB 0.926
PPB 0.793506
VDSS 2.345
FU 0.244096
CYP1A2-inh 0.881
CYP1A2-sub 0.461
CYP2c19-inh 0.184
CYP2c19-sub 0.833
CYP2c9-inh 0.07
CYP2c9-sub 0.26
CYP2d6-inh 0.07
CYP2d6-sub 0.414
CYP3a4-inh 0.165
CYP3a4-sub 0.31
CL 8.181
T12 0.252
hERG 0.013
Ames 0.011
ROA 0.236
SkinSen 0.183
Carcinogencity 0.661
EI 0.989
Respiratory 0.94
NR-Aromatase 0.089
Antiviral No
Prediction 0.954238