Chemoinformaics analysis of Guanidine-3-propanol


Molecular Weight 118.16 nRot 3
Heavy Atom Molecular Weight 106.064 nRig 1
Exact Molecular Weight 118.097 nRing 0
Solubility: LogS -0.916 nHRing 0
Solubility: LogP -2.004 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 4 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 4 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 18.7835
nHD 4 BPOL 11.4685
QED 0.214
Synth 2.366
Natural Product Likeliness 0.637
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.987
HIA 0.093
CACO-2 -5.393
MDCK 0.00240345
BBB 0.252
PPB 0.0651957
VDSS 0.934
FU 0.893024
CYP1A2-inh 0.01
CYP1A2-sub 0.083
CYP2c19-inh 0.022
CYP2c19-sub 0.061
CYP2c9-inh 0.008
CYP2c9-sub 0.068
CYP2d6-inh 0.01
CYP2d6-sub 0.508
CYP3a4-inh 0.001
CYP3a4-sub 0.046
CL 5.471
T12 0.722
hERG 0.075
Ames 0.15
ROA 0.064
SkinSen 0.36
Carcinogencity 0.062
EI 0.036
Respiratory 0.491
NR-Aromatase 0.004
Antiviral No
Prediction 0.91318