Chemoinformaics analysis of (Z)-3-Hexenoic acid benzyl ester


Molecular Weight 204.269 nRot 5
Heavy Atom Molecular Weight 188.141 nRig 8
Exact Molecular Weight 204.115 nRing 1
Solubility: LogS -3.553 nHRing 0
Solubility: LogP 3.588 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 2 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 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 33.9827
nHD 0 BPOL 18.6553
QED 0.544
Synth 1.995
Natural Product Likeliness 0.603
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.294
MDCK 0.0000586
BBB 0.587
PPB 0.941744
VDSS 1.971
FU 0.0822299
CYP1A2-inh 0.984
CYP1A2-sub 0.118
CYP2c19-inh 0.925
CYP2c19-sub 0.095
CYP2c9-inh 0.475
CYP2c9-sub 0.4
CYP2d6-inh 0.032
CYP2d6-sub 0.167
CYP3a4-inh 0.131
CYP3a4-sub 0.291
CL 14.54
T12 0.871
hERG 0.064
Ames 0.09
ROA 0.057
SkinSen 0.871
Carcinogencity 0.589
EI 0.977
Respiratory 0.051
NR-Aromatase 0.011
Antiviral No
Prediction 0.597487