Chemoinformaics analysis of 3-(2-Methylpropyl)-cyclohexene


Molecular Weight 138.254 nRot 2
Heavy Atom Molecular Weight 120.11 nRig 6
Exact Molecular Weight 138.141 nRing 1
Solubility: LogS -4.771 nHRing 0
Solubility: LogP 4.518 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 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 18 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 28.7023
nHD 0 BPOL 18.0577
QED 0.513
Synth 3.235
Natural Product Likeliness 1.424
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.295
MDCK 0.0000205
BBB 0.692
PPB 0.95676
VDSS 3.204
FU 0.0430303
CYP1A2-inh 0.931
CYP1A2-sub 0.768
CYP2c19-inh 0.59
CYP2c19-sub 0.815
CYP2c9-inh 0.559
CYP2c9-sub 0.886
CYP2d6-inh 0.07
CYP2d6-sub 0.38
CYP3a4-inh 0.504
CYP3a4-sub 0.215
CL 10.848
T12 0.26
hERG 0.006
Ames 0.011
ROA 0.029
SkinSen 0.496
Carcinogencity 0.153
EI 0.99
Respiratory 0.097
NR-Aromatase 0.005
Antiviral No
Prediction 0.928147