Chemoinformaics analysis of 3-phenylpropanol


Molecular Weight 136.194 nRot 3
Heavy Atom Molecular Weight 124.098 nRig 6
Exact Molecular Weight 136.089 nRing 1
Solubility: LogS -1.644 nHRing 0
Solubility: LogP 1.806 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 0.669
Synth 1.305
Natural Product Likeliness 0.338
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.003
HIA 0.007
CACO-2 -4.183
MDCK 0.0000228
BBB 0.983
PPB 0.663226
VDSS 3.448
FU 0.282396
CYP1A2-inh 0.842
CYP1A2-sub 0.489
CYP2c19-inh 0.339
CYP2c19-sub 0.095
CYP2c9-inh 0.063
CYP2c9-sub 0.105
CYP2d6-inh 0.018
CYP2d6-sub 0.175
CYP3a4-inh 0.016
CYP3a4-sub 0.335
CL 10.225
T12 0.819
hERG 0.063
Ames 0.015
ROA 0.034
SkinSen 0.629
Carcinogencity 0.321
EI 0.992
Respiratory 0.031
NR-Aromatase 0.016
Antiviral No
Prediction 0.925446