Chemoinformaics analysis of 1-(3,4-Dimethoxyphenyl)propan-1-ol


Molecular Weight 196.246 nRot 4
Heavy Atom Molecular Weight 180.118 nRig 6
Exact Molecular Weight 196.11 nRing 1
Solubility: LogS -1.892 nHRing 0
Solubility: LogP 1.677 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 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 16 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 31.4447
nHD 1 BPOL 19.5233
QED 0.801
Synth 2.137
Natural Product Likeliness 0.295
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.005
Pgp-sub 0.143
HIA 0.005
CACO-2 -4.374
MDCK 0.0000191
BBB 0.892
PPB 0.369348
VDSS 1.493
FU 0.298176
CYP1A2-inh 0.364
CYP1A2-sub 0.944
CYP2c19-inh 0.206
CYP2c19-sub 0.883
CYP2c9-inh 0.036
CYP2c9-sub 0.792
CYP2d6-inh 0.012
CYP2d6-sub 0.903
CYP3a4-inh 0.038
CYP3a4-sub 0.65
CL 9.804
T12 0.785
hERG 0.037
Ames 0.019
ROA 0.033
SkinSen 0.258
Carcinogencity 0.056
EI 0.386
Respiratory 0.218
NR-Aromatase 0.025
Antiviral No
Prediction 0.708592