Chemoinformaics analysis of 3-Methyl-3,4-divinylcyclohexene


Molecular Weight 148.249 nRot 2
Heavy Atom Molecular Weight 132.121 nRig 22
Exact Molecular Weight 148.125 nRing 1
Solubility: LogS -3.538 nHRing 0
Solubility: LogP 1.307 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 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 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 29.0387
nHD 0 BPOL 16.0513
QED 0.628
Synth 3.778
Natural Product Likeliness 1.219
NR-PPAR-gamma 0.096
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.015
HIA 0.005
CACO-2 -5.438
MDCK 0.0000459
BBB 0.069
PPB 0.940985
VDSS 0.932
FU 0.0510225
CYP1A2-inh 0.022
CYP1A2-sub 0.953
CYP2c19-inh 0.017
CYP2c19-sub 0.928
CYP2c9-inh 0.009
CYP2c9-sub 0.726
CYP2d6-inh 0.012
CYP2d6-sub 0.235
CYP3a4-inh 0.136
CYP3a4-sub 0.872
CL 6.454
T12 0.427
hERG 0.015
Ames 0.008
ROA 0.133
SkinSen 0.029
Carcinogencity 0.162
EI 0.009
Respiratory 0.208
NR-Aromatase 0.075
Antiviral No
Prediction 0.848856