Chemoinformaics analysis of BETA-PHENETHYL-ALCOHOL


Molecular Weight 122.167 nRot 2
Heavy Atom Molecular Weight 112.087 nRig 6
Exact Molecular Weight 122.073 nRing 1
Solubility: LogS -1.196 nHRing 0
Solubility: LogP 1.372 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 20.8299
nHD 1 BPOL 10.0321
QED 0.625
Synth 1.273
Natural Product Likeliness 0.268
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.011
CACO-2 -4.168
MDCK 0.0000262
BBB 0.966
PPB 0.531251
VDSS 4.266
FU 0.372892
CYP1A2-inh 0.829
CYP1A2-sub 0.534
CYP2c19-inh 0.248
CYP2c19-sub 0.136
CYP2c9-inh 0.041
CYP2c9-sub 0.181
CYP2d6-inh 0.015
CYP2d6-sub 0.224
CYP3a4-inh 0.016
CYP3a4-sub 0.363
CL 10.085
T12 0.826
hERG 0.046
Ames 0.035
ROA 0.02
SkinSen 0.628
Carcinogencity 0.303
EI 0.994
Respiratory 0.025
NR-Aromatase 0.009
Antiviral No
Prediction 0.913905