Chemoinformaics analysis of 5-Hydroxypentanal


Molecular Weight 102.133 nRot 4
Heavy Atom Molecular Weight 92.053 nRig 1
Exact Molecular Weight 102.068 nRing 0
Solubility: LogS 0.789 nHRing 0
Solubility: LogP -0.561 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 2 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 5 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 16.6219
nHD 1 BPOL 10.9001
QED 0.41
Synth 2.354
Natural Product Likeliness 2.365
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.077
Pgp-sub 0.032
HIA 0.01
CACO-2 -4.288
MDCK 0.0000309
BBB 0.375
PPB 0.276671
VDSS 0.872
FU 0.854168
CYP1A2-inh 0.039
CYP1A2-sub 0.379
CYP2c19-inh 0.022
CYP2c19-sub 0.227
CYP2c9-inh 0.007
CYP2c9-sub 0.166
CYP2d6-inh 0.004
CYP2d6-sub 0.125
CYP3a4-inh 0.007
CYP3a4-sub 0.139
CL 7.624
T12 0.851
hERG 0.085
Ames 0.258
ROA 0.051
SkinSen 0.954
Carcinogencity 0.032
EI 0.994
Respiratory 0.823
NR-Aromatase 0.037
Antiviral No
Prediction 0.940942