Chemoinformaics analysis of 2,2-DIMETHYL-3-[(2E)-3-METHYLPENTA-2,4-DIENYL]OXIRANE


Molecular Weight 152.237 nRot 3
Heavy Atom Molecular Weight 136.109 nRig 18
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -4.769 nHRing 1
Solubility: LogP 4.452 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 1
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 1
No. of Carbon atom 10 No. of Saturated Rings 1
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 17.7873
QED 0.826
Synth 4.482
Natural Product Likeliness 1.598
NR-PPAR-gamma 0.846
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.778
Pgp-sub 0.041
HIA 0.024
CACO-2 -4.852
MDCK 0.0000232
BBB 0.225
PPB 0.96065
VDSS 1.173
FU 0.0401932
CYP1A2-inh 0.103
CYP1A2-sub 0.795
CYP2c19-inh 0.462
CYP2c19-sub 0.884
CYP2c9-inh 0.455
CYP2c9-sub 0.781
CYP2d6-inh 0.04
CYP2d6-sub 0.872
CYP3a4-inh 0.239
CYP3a4-sub 0.531
CL 12.393
T12 0.406
hERG 0.013
Ames 0.28
ROA 0.78
SkinSen 0.539
Carcinogencity 0.718
EI 0.134
Respiratory 0.979
NR-Aromatase 0.927
Antiviral No
Prediction 0.918841