Chemoinformaics analysis of 1,2,4-Butanetriol


Molecular Weight 106.121 nRot 3
Heavy Atom Molecular Weight 96.041 nRig 0
Exact Molecular Weight 106.063 nRing 0
Solubility: LogS 0.602 nHRing 0
Solubility: LogP -1.509 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 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 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 15.7539
nHD 3 BPOL 10.0321
QED 0.42
Synth 2.892
Natural Product Likeliness 2.068
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.011
HIA 0.721
CACO-2 -5.044
MDCK 0.00824637
BBB 0.239
PPB 0.090143
VDSS 0.821
FU 0.896129
CYP1A2-inh 0.015
CYP1A2-sub 0.092
CYP2c19-inh 0.014
CYP2c19-sub 0.218
CYP2c9-inh 0.002
CYP2c9-sub 0.154
CYP2d6-inh 0.001
CYP2d6-sub 0.116
CYP3a4-inh 0.005
CYP3a4-sub 0.065
CL 4.004
T12 0.819
hERG 0.04
Ames 0.032
ROA 0.01
SkinSen 0.282
Carcinogencity 0.032
EI 0.987
Respiratory 0.025
NR-Aromatase 0.004
Antiviral No
Prediction 0.960251