Chemoinformaics analysis of 2-[(1R)-2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL]ACETALDEHYDE


Molecular Weight 152.237 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 6
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -2.989 nHRing 0
Solubility: LogP 2.72 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 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 16.9193
QED 0.439
Synth 3.651
Natural Product Likeliness 2.276
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0
HIA 0.004
CACO-2 -4.363
MDCK 0.0000203
BBB 0.975
PPB 0.524764
VDSS 2.311
FU 0.442541
CYP1A2-inh 0.081
CYP1A2-sub 0.443
CYP2c19-inh 0.056
CYP2c19-sub 0.8
CYP2c9-inh 0.02
CYP2c9-sub 0.783
CYP2d6-inh 0.02
CYP2d6-sub 0.653
CYP3a4-inh 0.025
CYP3a4-sub 0.268
CL 9.867
T12 0.246
hERG 0.004
Ames 0.01
ROA 0.022
SkinSen 0.951
Carcinogencity 0.686
EI 0.987
Respiratory 0.955
NR-Aromatase 0.016
Antiviral No
Prediction 0.926663