Chemoinformaics analysis of 1,3-PROPANEDIOL


Molecular Weight 76.095 nRot 2
Heavy Atom Molecular Weight 68.031 nRig 0
Exact Molecular Weight 76.0524 nRing 0
Solubility: LogS 0.85 nHRing 0
Solubility: LogP -1.023 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 11.9483
nHD 2 BPOL 8.02566
QED 0.459
Synth 2.346
Natural Product Likeliness 0.777
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.079
CACO-2 -4.444
MDCK 0.00220668
BBB 0.266
PPB 0.0932455
VDSS 0.82
FU 0.936927
CYP1A2-inh 0.025
CYP1A2-sub 0.191
CYP2c19-inh 0.017
CYP2c19-sub 0.147
CYP2c9-inh 0.004
CYP2c9-sub 0.115
CYP2d6-inh 0.002
CYP2d6-sub 0.098
CYP3a4-inh 0.004
CYP3a4-sub 0.108
CL 5.94
T12 0.867
hERG 0.042
Ames 0.033
ROA 0.021
SkinSen 0.674
Carcinogencity 0.115
EI 0.995
Respiratory 0.055
NR-Aromatase 0.007
Antiviral No
Prediction 0.978386