Chemoinformaics analysis of 1-Hexyl-3-methylcyclopentane


Molecular Weight 168.324 nRot 5
Heavy Atom Molecular Weight 144.132 nRig 25
Exact Molecular Weight 168.188 nRing 1
Solubility: LogS -3.648 nHRing 0
Solubility: LogP 1.771 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 36.043
nHD 0 BPOL 24.077
QED 0.817
Synth 4.463
Natural Product Likeliness 1.507
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.074
Pgp-sub 0.75
HIA 0.003
CACO-2 -4.912
MDCK 0.0000179
BBB 0.983
PPB 0.742824
VDSS 2.742
FU 0.238389
CYP1A2-inh 0.067
CYP1A2-sub 0.778
CYP2c19-inh 0.088
CYP2c19-sub 0.95
CYP2c9-inh 0.009
CYP2c9-sub 0.741
CYP2d6-inh 0.884
CYP2d6-sub 0.905
CYP3a4-inh 0.776
CYP3a4-sub 0.929
CL 5.178
T12 0.164
hERG 0.167
Ames 0.117
ROA 0.539
SkinSen 0.163
Carcinogencity 0.42
EI 0.007
Respiratory 0.926
NR-Aromatase 0.025
Antiviral Yes
Prediction 0.518214