Chemoinformaics analysis of 2,2-DIMETHYL-3-[(2Z)-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 -4.285 nHRing 1
Solubility: LogP 4.048 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 0.815
Synth 4.489
Natural Product Likeliness 1.502
NR-PPAR-gamma 0.911
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.015
Pgp-sub 0.258
HIA 0.019
CACO-2 -5.089
MDCK 0.0000256
BBB 0.133
PPB 0.970889
VDSS 0.819
FU 0.0380159
CYP1A2-inh 0.028
CYP1A2-sub 0.63
CYP2c19-inh 0.07
CYP2c19-sub 0.58
CYP2c9-inh 0.41
CYP2c9-sub 0.957
CYP2d6-inh 0.017
CYP2d6-sub 0.785
CYP3a4-inh 0.036
CYP3a4-sub 0.283
CL 13.811
T12 0.708
hERG 0.007
Ames 0.295
ROA 0.794
SkinSen 0.599
Carcinogencity 0.759
EI 0.613
Respiratory 0.971
NR-Aromatase 0.931
Antiviral No
Prediction 0.918841