Chemoinformaics analysis of Cyclopentane, 1-methyl-3-(1-methylethyl)-


Molecular Weight 126.243 nRot 1
Heavy Atom Molecular Weight 108.099 nRig 5
Exact Molecular Weight 126.141 nRing 1
Solubility: LogS -4.366 nHRing 0
Solubility: LogP 3.944 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 9 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 9 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 27.0323
nHD 0 BPOL 18.0577
QED 0.506
Synth 2.822
Natural Product Likeliness 1.159
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.33
MDCK 0.0000196
BBB 0.889
PPB 0.927227
VDSS 1.844
FU 0.0597094
CYP1A2-inh 0.637
CYP1A2-sub 0.758
CYP2c19-inh 0.176
CYP2c19-sub 0.923
CYP2c9-inh 0.441
CYP2c9-sub 0.867
CYP2d6-inh 0.01
CYP2d6-sub 0.257
CYP3a4-inh 0.079
CYP3a4-sub 0.34
CL 13.152
T12 0.22
hERG 0.016
Ames 0.01
ROA 0.02
SkinSen 0.481
Carcinogencity 0.088
EI 0.988
Respiratory 0.292
NR-Aromatase 0.003
Antiviral No
Prediction 0.943591