Chemoinformaics analysis of Phenol, 4-(3-hydroxy-1-propenyl)-


Molecular Weight 150.177 nRot 2
Heavy Atom Molecular Weight 140.097 nRig 20
Exact Molecular Weight 150.068 nRing 1
Solubility: LogS -2.479 nHRing 0
Solubility: LogP -0.005 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 0.239
Synth 3.853
Natural Product Likeliness 1.786
NR-PPAR-gamma 0.679
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.481
HIA 0.717
CACO-2 -6.294
MDCK 0.0000057
BBB 0.36
PPB 0.954142
VDSS 0.834
FU 0.0538697
CYP1A2-inh 0.152
CYP1A2-sub 0.031
CYP2c19-inh 0.023
CYP2c19-sub 0.057
CYP2c9-inh 0.005
CYP2c9-sub 0.655
CYP2d6-inh 0.081
CYP2d6-sub 0.276
CYP3a4-inh 0.209
CYP3a4-sub 0.042
CL 8.718
T12 0.727
hERG 0.053
Ames 0.793
ROA 0.381
SkinSen 0.787
Carcinogencity 0.565
EI 0.031
Respiratory 0.07
NR-Aromatase 0.841
Antiviral No
Prediction 0.897849