Chemoinformaics analysis of cis-3-Hexenyl formate


Molecular Weight 128.171 nRot 5
Heavy Atom Molecular Weight 116.075 nRig 2
Exact Molecular Weight 128.084 nRing 0
Solubility: LogS -2.247 nHRing 0
Solubility: LogP 1.205 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 21.2955
nHD 0 BPOL 14.6425
QED 0.319
Synth 3.067
Natural Product Likeliness 1.957
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.008
CACO-2 -4.646
MDCK 0.000180397
BBB 0.996
PPB 0.346976
VDSS 1.012
FU 0.579569
CYP1A2-inh 0.848
CYP1A2-sub 0.768
CYP2c19-inh 0.323
CYP2c19-sub 0.748
CYP2c9-inh 0.039
CYP2c9-sub 0.705
CYP2d6-inh 0.134
CYP2d6-sub 0.836
CYP3a4-inh 0.04
CYP3a4-sub 0.224
CL 7.049
T12 0.928
hERG 0.013
Ames 0.028
ROA 0.023
SkinSen 0.803
Carcinogencity 0.828
EI 0.948
Respiratory 0.174
NR-Aromatase 0.006
Antiviral No
Prediction 0.950486