Chemoinformaics analysis of Lambertine hydroxide


Molecular Weight 355.39 nRot 2
Heavy Atom Molecular Weight 334.222 nRig 25
Exact Molecular Weight 355.142 nRing 5
Solubility: LogS -4.675 nHRing 3
Solubility: LogP 3.133 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 52.5127
nHD 0 BPOL 28.8533
QED 0.789
Synth 3.152
Natural Product Likeliness 0.913
NR-PPAR-gamma 0.043
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.062
Pgp-sub 0.975
HIA 0.002
CACO-2 -5.38
MDCK 0.0000335
BBB 0.907
PPB 0.95243
VDSS 0.996
FU 0.0359728
CYP1A2-inh 0.635
CYP1A2-sub 0.741
CYP2c19-inh 0.277
CYP2c19-sub 0.83
CYP2c9-inh 0.023
CYP2c9-sub 0.492
CYP2d6-inh 0.86
CYP2d6-sub 0.881
CYP3a4-inh 0.87
CYP3a4-sub 0.532
CL 13.685
T12 0.415
hERG 0.063
Ames 0.151
ROA 0.084
SkinSen 0.231
Carcinogencity 0.884
EI 0.011
Respiratory 0.165
NR-Aromatase 0.237
Antiviral Yes
Prediction 0.771851