Chemoinformaics analysis of Cyclohexane, 1-methyl-4-(1-methylethenyl)-, cis-


Molecular Weight 138.254 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 138.141 nRing 1
Solubility: LogS -4.753 nHRing 0
Solubility: LogP 4.464 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 1
No. of Hydrogen atom 18 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 28.7023
nHD 0 BPOL 18.0577
QED 0.487
Synth 2.277
Natural Product Likeliness 0.995
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.403
MDCK 0.0000217
BBB 0.994
PPB 0.837174
VDSS 2.283
FU 0.0845503
CYP1A2-inh 0.549
CYP1A2-sub 0.859
CYP2c19-inh 0.317
CYP2c19-sub 0.839
CYP2c9-inh 0.257
CYP2c9-sub 0.869
CYP2d6-inh 0.026
CYP2d6-sub 0.637
CYP3a4-inh 0.039
CYP3a4-sub 0.233
CL 6.644
T12 0.132
hERG 0.033
Ames 0.016
ROA 0.023
SkinSen 0.296
Carcinogencity 0.235
EI 0.987
Respiratory 0.272
NR-Aromatase 0.006
Antiviral No
Prediction 0.948147