Chemoinformaics analysis of (2r,3r,4s)-pentane-1,2,3,4-tetrol


Molecular Weight 136.147 nRot 3
Heavy Atom Molecular Weight 124.051 nRig 0
Exact Molecular Weight 136.074 nRing 0
Solubility: LogS 0.068 nHRing 0
Solubility: LogP -1.898 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 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 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 19.5595
nHD 4 BPOL 12.0385
QED 0.364
Synth 3.459
Natural Product Likeliness 2.052
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.013
HIA 0.735
CACO-2 -5.096
MDCK 0.00449589
BBB 0.554
PPB 0.106563
VDSS 0.768
FU 0.785486
CYP1A2-inh 0.018
CYP1A2-sub 0.072
CYP2c19-inh 0.011
CYP2c19-sub 0.272
CYP2c9-inh 0.001
CYP2c9-sub 0.21
CYP2d6-inh 0.001
CYP2d6-sub 0.152
CYP3a4-inh 0.003
CYP3a4-sub 0.028
CL 2.065
T12 0.682
hERG 0.049
Ames 0.051
ROA 0.015
SkinSen 0.039
Carcinogencity 0.014
EI 0.132
Respiratory 0.018
NR-Aromatase 0.003
Antiviral No
Prediction 0.943618