Chemoinformaics analysis of Cyclohexane, 1-(1,5-Dimethylhexyl)-4-(4-Methylpentyl)-


Molecular Weight 280.54 nRot 9
Heavy Atom Molecular Weight 240.22 nRig 6
Exact Molecular Weight 280.313 nRing 1
Solubility: LogS -7.262 nHRing 0
Solubility: LogP 8.385 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 60.0717
nHD 0 BPOL 40.1283
QED 0.423
Synth 2.73
Natural Product Likeliness 0.699
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.022
Pgp-sub 0.053
HIA 0.002
CACO-2 -4.579
MDCK 0.00000888
BBB 0.098
PPB 0.968815
VDSS 3.007
FU 0.0158727
CYP1A2-inh 0.064
CYP1A2-sub 0.216
CYP2c19-inh 0.268
CYP2c19-sub 0.722
CYP2c9-inh 0.188
CYP2c9-sub 0.961
CYP2d6-inh 0.017
CYP2d6-sub 0.027
CYP3a4-inh 0.229
CYP3a4-sub 0.206
CL 6.681
T12 0.023
hERG 0.12
Ames 0.004
ROA 0.031
SkinSen 0.773
Carcinogencity 0.037
EI 0.966
Respiratory 0.031
NR-Aromatase 0.005
Antiviral No
Prediction 0.51374