Chemoinformaics analysis of 2-Phenyl-2-propanol


Molecular Weight 136.194 nRot 1
Heavy Atom Molecular Weight 124.098 nRig 6
Exact Molecular Weight 136.089 nRing 1
Solubility: LogS -1.21 nHRing 0
Solubility: LogP 1.829 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 0.625
Synth 1.597
Natural Product Likeliness 0.321
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.046
HIA 0.003
CACO-2 -4.132
MDCK 0.0000277
BBB 0.867
PPB 0.639431
VDSS 3.186
FU 0.43609
CYP1A2-inh 0.575
CYP1A2-sub 0.24
CYP2c19-inh 0.207
CYP2c19-sub 0.523
CYP2c9-inh 0.046
CYP2c9-sub 0.176
CYP2d6-inh 0.032
CYP2d6-sub 0.319
CYP3a4-inh 0.009
CYP3a4-sub 0.313
CL 7.163
T12 0.676
hERG 0.031
Ames 0.007
ROA 0.061
SkinSen 0.232
Carcinogencity 0.404
EI 0.989
Respiratory 0.015
NR-Aromatase 0.006
Antiviral No
Prediction 0.919613