Chemoinformaics analysis of 1,1-Dimethyl-3-methylene-2-vinylcyclohexane


Molecular Weight 150.265 nRot 1
Heavy Atom Molecular Weight 132.121 nRig 8
Exact Molecular Weight 150.141 nRing 1
Solubility: LogS -4.672 nHRing 0
Solubility: LogP 3.993 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 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 11 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 30.3723
nHD 0 BPOL 18.0577
QED 0.501
Synth 3.695
Natural Product Likeliness 2.915
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.012
Pgp-sub 0
HIA 0.002
CACO-2 -4.446
MDCK 0.0000212
BBB 0.96
PPB 0.886561
VDSS 1.623
FU 0.0217524
CYP1A2-inh 0.266
CYP1A2-sub 0.746
CYP2c19-inh 0.261
CYP2c19-sub 0.893
CYP2c9-inh 0.322
CYP2c9-sub 0.891
CYP2d6-inh 0.022
CYP2d6-sub 0.897
CYP3a4-inh 0.118
CYP3a4-sub 0.285
CL 4.468
T12 0.106
hERG 0.009
Ames 0.032
ROA 0.134
SkinSen 0.039
Carcinogencity 0.09
EI 0.933
Respiratory 0.931
NR-Aromatase 0.013
Antiviral No
Prediction 0.861875