Chemoinformaics analysis of DIHYDROPALMATINIUM HYDROXIDE


Molecular Weight 371.433 nRot 4
Heavy Atom Molecular Weight 346.233 nRig 21
Exact Molecular Weight 371.173 nRing 4
Solubility: LogS -3.966 nHRing 2
Solubility: LogP 2.797 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 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 56.8498
nHD 0 BPOL 32.8662
QED 0.792
Synth 2.98
Natural Product Likeliness 0.764
NR-PPAR-gamma 0.097
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.598
Pgp-sub 0.993
HIA 0.004
CACO-2 -5.249
MDCK 0.0000281
BBB 0.751
PPB 0.794817
VDSS 1.145
FU 0.114295
CYP1A2-inh 0.154
CYP1A2-sub 0.817
CYP2c19-inh 0.052
CYP2c19-sub 0.896
CYP2c9-inh 0.01
CYP2c9-sub 0.521
CYP2d6-inh 0.298
CYP2d6-sub 0.9
CYP3a4-inh 0.07
CYP3a4-sub 0.797
CL 9.981
T12 0.68
hERG 0.07
Ames 0.069
ROA 0.219
SkinSen 0.217
Carcinogencity 0.037
EI 0.012
Respiratory 0.309
NR-Aromatase 0.533
Antiviral Yes
Prediction 0.536258