Chemoinformaics analysis of (S)-4-(1-Hydroxyallyl)phenyl acetate


Molecular Weight 192.214 nRot 3
Heavy Atom Molecular Weight 180.118 nRig 8
Exact Molecular Weight 192.079 nRing 1
Solubility: LogS -2.852 nHRing 0
Solubility: LogP 2.582 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 3 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 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 28.7775
nHD 1 BPOL 14.6425
QED 0.566
Synth 3.911
Natural Product Likeliness 2.503
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.005
CACO-2 -4.462
MDCK 0.0000298
BBB 0.952
PPB 0.676751
VDSS 1.247
FU 0.341247
CYP1A2-inh 0.142
CYP1A2-sub 0.478
CYP2c19-inh 0.03
CYP2c19-sub 0.876
CYP2c9-inh 0.098
CYP2c9-sub 0.76
CYP2d6-inh 0.003
CYP2d6-sub 0.643
CYP3a4-inh 0.027
CYP3a4-sub 0.311
CL 15.304
T12 0.259
hERG 0.016
Ames 0.008
ROA 0.078
SkinSen 0.287
Carcinogencity 0.044
EI 0.968
Respiratory 0.645
NR-Aromatase 0.003
Antiviral No
Prediction 0.709697