Chemoinformaics analysis of 5-[(1R)-1-(2-HYDROXYPHENYL)PROP-2-ENYL]-2,4-DIMETHOXYPHENOL


Molecular Weight 286.327 nRot 5
Heavy Atom Molecular Weight 268.183 nRig 13
Exact Molecular Weight 286.121 nRing 2
Solubility: LogS -3.532 nHRing 0
Solubility: LogP 3.117 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 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 4 No. of Arom Bond 12
nHA 4 APOL 43.6003
nHD 2 BPOL 21.5297
QED 0.827
Synth 2.959
Natural Product Likeliness 0.966
NR-PPAR-gamma 0.669
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.061
Pgp-sub 0.013
HIA 0.005
CACO-2 -4.699
MDCK 0.0000185
BBB 0.024
PPB 0.989804
VDSS 0.581
FU 0.0126123
CYP1A2-inh 0.618
CYP1A2-sub 0.961
CYP2c19-inh 0.825
CYP2c19-sub 0.886
CYP2c9-inh 0.832
CYP2c9-sub 0.937
CYP2d6-inh 0.777
CYP2d6-sub 0.91
CYP3a4-inh 0.807
CYP3a4-sub 0.833
CL 9.539
T12 0.713
hERG 0.017
Ames 0.045
ROA 0.509
SkinSen 0.42
Carcinogencity 0.207
EI 0.853
Respiratory 0.893
NR-Aromatase 0.636
Antiviral Yes
Prediction 0.698186