Chemoinformaics analysis of 2-(4-Methylphenyl)propan-2-ol


Molecular Weight 150.221 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 34
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -3.988 nHRing 0
Solubility: LogP 5.202 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 0.173
Synth 3.541
Natural Product Likeliness 0.341
NR-PPAR-gamma 0.004
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.036
HIA 0.003
CACO-2 -5.689
MDCK 0.0000345
BBB 0.414
PPB 0.76321
VDSS 1.369
FU 0.0581563
CYP1A2-inh 0.027
CYP1A2-sub 0.981
CYP2c19-inh 0.058
CYP2c19-sub 0.986
CYP2c9-inh 0.013
CYP2c9-sub 0.63
CYP2d6-inh 0.013
CYP2d6-sub 0.977
CYP3a4-inh 0.161
CYP3a4-sub 0.962
CL 9.951
T12 0.423
hERG 0.994
Ames 0.076
ROA 0.167
SkinSen 0.304
Carcinogencity 0.027
EI 0.004
Respiratory 0.519
NR-Aromatase 0.507
Antiviral No
Prediction 0.888641