Chemoinformaics analysis of N-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]-9-METHYLDECANAMIDE


Molecular Weight 321.461 nRot 11
Heavy Atom Molecular Weight 290.213 nRig 1
Exact Molecular Weight 321.23 nRing 1
Solubility: LogS -1.921 nHRing 0
Solubility: LogP 2.264 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 55.9066
nHD 2 BPOL 34.2734
QED 0.544
Synth 1.841
Natural Product Likeliness -0.204
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.015
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.212
MDCK 0.0000376
BBB 0.994
PPB 0.624577
VDSS 0.803
FU 0.486084
CYP1A2-inh 0.954
CYP1A2-sub 0.323
CYP2c19-inh 0.334
CYP2c19-sub 0.676
CYP2c9-inh 0.334
CYP2c9-sub 0.698
CYP2d6-inh 0.028
CYP2d6-sub 0.066
CYP3a4-inh 0.017
CYP3a4-sub 0.242
CL 11.343
T12 0.877
hERG 0.008
Ames 0.012
ROA 0.027
SkinSen 0.585
Carcinogencity 0.193
EI 0.988
Respiratory 0.05
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.696267