Chemoinformaics analysis of 2-Isopropylphenol


Molecular Weight 136.194 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 6
Exact Molecular Weight 136.089 nRing 1
Solubility: LogS -1.596 nHRing 0
Solubility: LogP 2.659 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 0.629
Synth 1.646
Natural Product Likeliness 0.359
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.008
HIA 0.004
CACO-2 -4.27
MDCK 0.0000272
BBB 0.62
PPB 0.928272
VDSS 2.643
FU 0.0977925
CYP1A2-inh 0.931
CYP1A2-sub 0.925
CYP2c19-inh 0.563
CYP2c19-sub 0.796
CYP2c9-inh 0.33
CYP2c9-sub 0.792
CYP2d6-inh 0.634
CYP2d6-sub 0.696
CYP3a4-inh 0.071
CYP3a4-sub 0.337
CL 9.077
T12 0.801
hERG 0.005
Ames 0.171
ROA 0.609
SkinSen 0.347
Carcinogencity 0.339
EI 0.991
Respiratory 0.645
NR-Aromatase 0.013
Antiviral No
Prediction 0.916613