Chemoinformaics analysis of 3-methoxy-5-[(Z)-pentadec-10-enyl]phenol


Molecular Weight 332.528 nRot 14
Heavy Atom Molecular Weight 296.24 nRig 7
Exact Molecular Weight 332.272 nRing 1
Solubility: LogS -3.663 nHRing 0
Solubility: LogP 7.149 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 62.3485
nHD 1 BPOL 37.8515
QED 0.299
Synth 2.242
Natural Product Likeliness 1.026
NR-PPAR-gamma 0.551
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.026
CACO-2 -4.883
MDCK 0.0000203
BBB 0.184
PPB 0.997023
VDSS 6.441
FU 0.0053866
CYP1A2-inh 0.524
CYP1A2-sub 0.488
CYP2c19-inh 0.751
CYP2c19-sub 0.106
CYP2c9-inh 0.262
CYP2c9-sub 0.981
CYP2d6-inh 0.918
CYP2d6-sub 0.919
CYP3a4-inh 0.742
CYP3a4-sub 0.086
CL 6.225
T12 0.773
hERG 0.591
Ames 0.037
ROA 0.026
SkinSen 0.969
Carcinogencity 0.029
EI 0.98
Respiratory 0.73
NR-Aromatase 0.185
Antiviral Yes
Prediction 0.626958