Chemoinformaics analysis of 3,4-Dimethylbenzyl alcohol


Molecular Weight 136.194 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 6
Exact Molecular Weight 136.089 nRing 1
Solubility: LogS -1.87 nHRing 0
Solubility: LogP 2.138 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 1 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 1 No. of Arom Bond 6
nHA 1 APOL 23.8335
nHD 1 BPOL 12.0385
QED 0.624
Synth 1.534
Natural Product Likeliness -0.274
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.099
HIA 0.004
CACO-2 -4.203
MDCK 0.0000221
BBB 0.967
PPB 0.681961
VDSS 1.054
FU 0.378411
CYP1A2-inh 0.761
CYP1A2-sub 0.936
CYP2c19-inh 0.387
CYP2c19-sub 0.779
CYP2c9-inh 0.046
CYP2c9-sub 0.368
CYP2d6-inh 0.516
CYP2d6-sub 0.911
CYP3a4-inh 0.053
CYP3a4-sub 0.583
CL 10.405
T12 0.803
hERG 0.024
Ames 0.032
ROA 0.024
SkinSen 0.257
Carcinogencity 0.362
EI 0.993
Respiratory 0.017
NR-Aromatase 0.007
Antiviral No
Prediction 0.915613