Chemoinformaics analysis of 2,4-DIMETHOXY-5-[(1S)-1-PHENYLPROP-2-ENYL]PHENOL


Molecular Weight 270.328 nRot 5
Heavy Atom Molecular Weight 252.184 nRig 13
Exact Molecular Weight 270.126 nRing 2
Solubility: LogS -4.349 nHRing 0
Solubility: LogP 3.496 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 3 APOL 42.7983
nHD 1 BPOL 21.5297
QED 0.841
Synth 2.745
Natural Product Likeliness 1.042
NR-PPAR-gamma 0.061
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.187
Pgp-sub 0.013
HIA 0.005
CACO-2 -4.657
MDCK 0.0000191
BBB 0.078
PPB 0.984994
VDSS 0.708
FU 0.0108437
CYP1A2-inh 0.676
CYP1A2-sub 0.958
CYP2c19-inh 0.927
CYP2c19-sub 0.924
CYP2c9-inh 0.821
CYP2c9-sub 0.908
CYP2d6-inh 0.806
CYP2d6-sub 0.914
CYP3a4-inh 0.822
CYP3a4-sub 0.899
CL 8.268
T12 0.461
hERG 0.04
Ames 0.046
ROA 0.125
SkinSen 0.094
Carcinogencity 0.205
EI 0.392
Respiratory 0.848
NR-Aromatase 0.152
Antiviral No
Prediction 0.687827