Chemoinformaics analysis of 2-(4-Methylphenyl)propan-1-ol


Molecular Weight 150.221 nRot 2
Heavy Atom Molecular Weight 136.109 nRig 27
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -4.425 nHRing 0
Solubility: LogP 3.814 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 0.517
Synth 6.041
Natural Product Likeliness 2.911
NR-PPAR-gamma 0.054
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.127
Pgp-sub 0.001
HIA 0.023
CACO-2 -5.071
MDCK 0.0000276
BBB 0.153
PPB 0.966957
VDSS 1.267
FU 0.0376982
CYP1A2-inh 0.003
CYP1A2-sub 0.451
CYP2c19-inh 0.012
CYP2c19-sub 0.938
CYP2c9-inh 0.046
CYP2c9-sub 0.165
CYP2d6-inh 0.005
CYP2d6-sub 0.576
CYP3a4-inh 0.296
CYP3a4-sub 0.398
CL 15.163
T12 0.036
hERG 0.06
Ames 0.048
ROA 0.63
SkinSen 0.403
Carcinogencity 0.033
EI 0.01
Respiratory 0.873
NR-Aromatase 0.769
Antiviral No
Prediction 0.90455