Chemoinformaics analysis of LAURIFOLINE CHLORIDE


Molecular Weight 377.868 nRot 2
Heavy Atom Molecular Weight 353.676 nRig 20
Exact Molecular Weight 377.139 nRing 4
Solubility: LogS -0.14 nHRing 1
Solubility: LogP 0.175 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
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 24 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 4 No. of Arom Bond 12
nHA 4 APOL 55.891
nHD 2 BPOL 29.829
QED 0.824
Synth 3.522
Natural Product Likeliness 2.16
NR-PPAR-gamma 0.022
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.987
HIA 0.967
CACO-2 -5.78
MDCK 0.00000386
BBB 0.108
PPB 0.361042
VDSS 2.092
FU 0.440606
CYP1A2-inh 0.108
CYP1A2-sub 0.958
CYP2c19-inh 0.015
CYP2c19-sub 0.095
CYP2c9-inh 0.001
CYP2c9-sub 0.39
CYP2d6-inh 0.017
CYP2d6-sub 0.93
CYP3a4-inh 0.031
CYP3a4-sub 0.517
CL 3.6
T12 0.912
hERG 0.094
Ames 0.107
ROA 0.133
SkinSen 0.155
Carcinogencity 0.013
EI 0.012
Respiratory 0.457
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.675335