Chemoinformaics analysis of 4-Allylbenzene-1,2-diol


Molecular Weight 150.177 nRot 2
Heavy Atom Molecular Weight 140.097 nRig 7
Exact Molecular Weight 150.068 nRing 1
Solubility: LogS -1.588 nHRing 0
Solubility: LogP 1.975 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 2 No. of Arom Bond 6
nHA 2 APOL 23.3019
nHD 2 BPOL 10.0321
QED 0.498
Synth 2.166
Natural Product Likeliness 1.271
NR-PPAR-gamma 0.054
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.008
CACO-2 -4.45
MDCK 0.000026
BBB 0.053
PPB 0.917181
VDSS 0.593
FU 0.043894
CYP1A2-inh 0.719
CYP1A2-sub 0.644
CYP2c19-inh 0.283
CYP2c19-sub 0.088
CYP2c9-inh 0.271
CYP2c9-sub 0.836
CYP2d6-inh 0.729
CYP2d6-sub 0.879
CYP3a4-inh 0.138
CYP3a4-sub 0.228
CL 18.398
T12 0.918
hERG 0.007
Ames 0.467
ROA 0.645
SkinSen 0.935
Carcinogencity 0.719
EI 0.983
Respiratory 0.274
NR-Aromatase 0.02
Antiviral No
Prediction 0.895849