Chemoinformaics analysis of Benzoic acid 1-hexenyl ester


Molecular Weight 204.269 nRot 5
Heavy Atom Molecular Weight 188.141 nRig 1
Exact Molecular Weight 204.115 nRing 1
Solubility: LogS -1.575 nHRing 0
Solubility: LogP 1.728 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 0.52
Synth 1.872
Natural Product Likeliness -0.054
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.007
HIA 0.003
CACO-2 -4.171
MDCK 0.0000358
BBB 0.988
PPB 0.499134
VDSS 0.627
FU 0.627934
CYP1A2-inh 0.922
CYP1A2-sub 0.434
CYP2c19-inh 0.326
CYP2c19-sub 0.711
CYP2c9-inh 0.042
CYP2c9-sub 0.256
CYP2d6-inh 0.014
CYP2d6-sub 0.282
CYP3a4-inh 0.017
CYP3a4-sub 0.257
CL 11.88
T12 0.809
hERG 0.036
Ames 0.008
ROA 0.027
SkinSen 0.591
Carcinogencity 0.097
EI 0.985
Respiratory 0.074
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.576734