Chemoinformaics analysis of TRANS-2-HEXENYL BUTYRATE


Molecular Weight 170.252 nRot 6
Heavy Atom Molecular Weight 152.108 nRig 2
Exact Molecular Weight 170.131 nRing 0
Solubility: LogS -3.121 nHRing 0
Solubility: LogP 3.543 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 2 No. of Arom Bond 0
nHA 2 APOL 30.3063
nHD 0 BPOL 20.6617
QED 0.452
Synth 2.339
Natural Product Likeliness 1.077
NR-PPAR-gamma 0.053
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.025
HIA 0.003
CACO-2 -4.23
MDCK 0.0000337
BBB 0.792
PPB 0.896618
VDSS 1.023
FU 0.152159
CYP1A2-inh 0.974
CYP1A2-sub 0.375
CYP2c19-inh 0.559
CYP2c19-sub 0.49
CYP2c9-inh 0.203
CYP2c9-sub 0.878
CYP2d6-inh 0.03
CYP2d6-sub 0.353
CYP3a4-inh 0.133
CYP3a4-sub 0.189
CL 13.107
T12 0.847
hERG 0.035
Ames 0.012
ROA 0.099
SkinSen 0.938
Carcinogencity 0.513
EI 0.985
Respiratory 0.108
NR-Aromatase 0.018
Antiviral No
Prediction 0.955674