Chemoinformaics analysis of HEX-2-ENOIC-ACID-METHYL-ESTER


Molecular Weight 1614.68 nRot 85
Heavy Atom Molecular Weight 1417.11 nRig 2
Exact Molecular Weight 1613.47 nRing 0
Solubility: LogS -6.816 nHRing 0
Solubility: LogP 7.746 No. of Aliphatic Rings 0
Acid Count 5 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 310 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 114 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 196 No. of Saturated Hetero Cycles 0
No. of Carbon atom 102 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 7 APOL 310.655
nHD 5 BPOL 203.573
QED 0.183
Synth 2.071
Natural Product Likeliness 0.586
NR-PPAR-gamma 0.194
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.006
HIA 0.002
CACO-2 -4.69
MDCK 0.0000167
BBB 0.087
PPB 0.975421
VDSS 2.951
FU 0.0183866
CYP1A2-inh 0.712
CYP1A2-sub 0.178
CYP2c19-inh 0.479
CYP2c19-sub 0.06
CYP2c9-inh 0.349
CYP2c9-sub 0.942
CYP2d6-inh 0.293
CYP2d6-sub 0.066
CYP3a4-inh 0.447
CYP3a4-sub 0.06
CL 5.38
T12 0.211
hERG 0.204
Ames 0.005
ROA 0.02
SkinSen 0.97
Carcinogencity 0.106
EI 0.96
Respiratory 0.641
NR-Aromatase 0.181
Antiviral Yes
Prediction 0.574291