Chemoinformaics analysis of 2,6,6-TRIMETHYLCYCLOHEX-2-ENE-1-CARBALDEHYDE


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 7
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -2.625 nHRing 0
Solubility: LogP 2.832 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 0.417
Synth 3.624
Natural Product Likeliness 2.654
NR-PPAR-gamma 0.777
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.379
MDCK 0.000021
BBB 0.907
PPB 0.545678
VDSS 3.551
FU 0.429104
CYP1A2-inh 0.063
CYP1A2-sub 0.34
CYP2c19-inh 0.045
CYP2c19-sub 0.787
CYP2c9-inh 0.031
CYP2c9-sub 0.829
CYP2d6-inh 0.013
CYP2d6-sub 0.585
CYP3a4-inh 0.057
CYP3a4-sub 0.256
CL 9.317
T12 0.344
hERG 0.007
Ames 0.023
ROA 0.021
SkinSen 0.93
Carcinogencity 0.406
EI 0.962
Respiratory 0.836
NR-Aromatase 0.047
Antiviral No
Prediction 0.925663