Chemoinformaics analysis of [4-[(1S)-1-ACETYLOXYPROP-2-ENYL]PHENYL] ACETATE


Molecular Weight 234.251 nRot 4
Heavy Atom Molecular Weight 220.139 nRig 31
Exact Molecular Weight 234.089 nRing 1
Solubility: LogS 0.483 nHRing 0
Solubility: LogP -4.591 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 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 4 No. of Arom Bond 6
nHA 4 APOL 34.2531
nHD 0 BPOL 19.2529
QED 0.099
Synth 5.914
Natural Product Likeliness 1.451
NR-PPAR-gamma 0.529
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.963
HIA 1
CACO-2 -6.66
MDCK 0.000859625
BBB 0.44
PPB 0.0377131
VDSS -0.227
FU 0.601678
CYP1A2-inh 0
CYP1A2-sub 0.004
CYP2c19-inh 0.002
CYP2c19-sub 0.037
CYP2c9-inh 0
CYP2c9-sub 0.025
CYP2d6-inh 0
CYP2d6-sub 0.051
CYP3a4-inh 0.002
CYP3a4-sub 0
CL 0.129
T12 0.301
hERG 0.018
Ames 0.078
ROA 0.091
SkinSen 0.002
Carcinogencity 0.007
EI 0.003
Respiratory 0.002
NR-Aromatase 0.073
Antiviral No
Prediction 0.567497