Chemoinformaics analysis of Cyclopentane, 1,2,4-trimethyl-, trans,cis-


Molecular Weight 112.216 nRot 0
Heavy Atom Molecular Weight 96.088 nRig 5
Exact Molecular Weight 112.125 nRing 1
Solubility: LogS -4.251 nHRing 0
Solubility: LogP 3.541 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 24.0287
nHD 0 BPOL 16.0513
QED 0.452
Synth 3.015
Natural Product Likeliness 1.062
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.352
MDCK 0.000021
BBB 0.957
PPB 0.875934
VDSS 2.017
FU 0.106769
CYP1A2-inh 0.842
CYP1A2-sub 0.79
CYP2c19-inh 0.224
CYP2c19-sub 0.858
CYP2c9-inh 0.599
CYP2c9-sub 0.568
CYP2d6-inh 0.012
CYP2d6-sub 0.141
CYP3a4-inh 0.148
CYP3a4-sub 0.304
CL 14.821
T12 0.287
hERG 0.014
Ames 0.012
ROA 0.049
SkinSen 0.261
Carcinogencity 0.127
EI 0.991
Respiratory 0.172
NR-Aromatase 0.003
Antiviral No
Prediction 0.954681