Chemoinformaics analysis of 4-hydroxycitrulline


Molecular Weight 191.187 nRot 5
Heavy Atom Molecular Weight 178.083 nRig 2
Exact Molecular Weight 191.091 nRing 0
Solubility: LogS -0.578 nHRing 0
Solubility: LogP -3.47 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 25.1963
nHD 5 BPOL 14.2077
QED 0.336
Synth 3.262
Natural Product Likeliness 0.59
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.825
HIA 0.021
CACO-2 -6.405
MDCK 0.00309577
BBB 0.586
PPB 0.0675527
VDSS 0.361
FU 0.910452
CYP1A2-inh 0.005
CYP1A2-sub 0.019
CYP2c19-inh 0.045
CYP2c19-sub 0.047
CYP2c9-inh 0.056
CYP2c9-sub 0.081
CYP2d6-inh 0.016
CYP2d6-sub 0.202
CYP3a4-inh 0.006
CYP3a4-sub 0.01
CL 3.796
T12 0.501
hERG 0.016
Ames 0.054
ROA 0.012
SkinSen 0.154
Carcinogencity 0.013
EI 0.036
Respiratory 0.12
NR-Aromatase 0.002
Antiviral No
Prediction 0.862379