Chemoinformaics analysis of 2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde


Molecular Weight 138.21 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 6
Exact Molecular Weight 138.104 nRing 1
Solubility: LogS -2.472 nHRing 0
Solubility: LogP 2.42 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 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 25.1671
nHD 0 BPOL 14.9129
QED 0.401
Synth 3.783
Natural Product Likeliness 2.403
NR-PPAR-gamma 0.374
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.004
CACO-2 -4.32
MDCK 0.0000242
BBB 0.77
PPB 0.545822
VDSS 3.447
FU 0.443366
CYP1A2-inh 0.06
CYP1A2-sub 0.307
CYP2c19-inh 0.038
CYP2c19-sub 0.799
CYP2c9-inh 0.011
CYP2c9-sub 0.722
CYP2d6-inh 0.025
CYP2d6-sub 0.491
CYP3a4-inh 0.033
CYP3a4-sub 0.28
CL 10.349
T12 0.422
hERG 0.004
Ames 0.012
ROA 0.016
SkinSen 0.951
Carcinogencity 0.673
EI 0.991
Respiratory 0.579
NR-Aromatase 0.033
Antiviral No
Prediction 0.949797