Chemoinformaics analysis of 2-(3-Methylphenyl)propan-2-ol


Molecular Weight 150.221 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 11
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -6.093 nHRing 0
Solubility: LogP 5.564 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 26.8371
nHD 1 BPOL 14.0449
QED 0.576
Synth 3.702
Natural Product Likeliness 2.399
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0
HIA 0.003
CACO-2 -4.533
MDCK 0.00000973
BBB 0.731
PPB 0.980058
VDSS 2.313
FU 0.0218297
CYP1A2-inh 0.195
CYP1A2-sub 0.778
CYP2c19-inh 0.256
CYP2c19-sub 0.952
CYP2c9-inh 0.288
CYP2c9-sub 0.587
CYP2d6-inh 0.027
CYP2d6-sub 0.386
CYP3a4-inh 0.388
CYP3a4-sub 0.556
CL 13.119
T12 0.086
hERG 0.033
Ames 0.019
ROA 0.029
SkinSen 0.483
Carcinogencity 0.039
EI 0.948
Respiratory 0.293
NR-Aromatase 0.006
Antiviral No
Prediction 0.883459