Chemoinformaics analysis of 3,4-Dimethoxybenzyl alcohol


Molecular Weight 168.192 nRot 3
Heavy Atom Molecular Weight 156.096 nRig 6
Exact Molecular Weight 168.079 nRing 1
Solubility: LogS -1.017 nHRing 0
Solubility: LogP 0.829 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 25.4375
nHD 1 BPOL 15.5105
QED 0.737
Synth 1.456
Natural Product Likeliness 0.375
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.192
HIA 0.004
CACO-2 -4.324
MDCK 0.0000225
BBB 0.856
PPB 0.390636
VDSS 0.99
FU 0.367486
CYP1A2-inh 0.768
CYP1A2-sub 0.871
CYP2c19-inh 0.164
CYP2c19-sub 0.88
CYP2c9-inh 0.016
CYP2c9-sub 0.705
CYP2d6-inh 0.037
CYP2d6-sub 0.912
CYP3a4-inh 0.045
CYP3a4-sub 0.477
CL 8.676
T12 0.902
hERG 0.067
Ames 0.038
ROA 0.018
SkinSen 0.508
Carcinogencity 0.225
EI 0.96
Respiratory 0.042
NR-Aromatase 0.057
Antiviral No
Prediction 0.892409