Chemoinformaics analysis of VITAMIN-A-PALMITATE


Molecular Weight 524.874 nRot 20
Heavy Atom Molecular Weight 464.394 nRig 11
Exact Molecular Weight 524.459 nRing 1
Solubility: LogS -7.668 nHRing 0
Solubility: LogP 11.427 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 98 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 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 101.732
nHD 0 BPOL 62.7964
QED 0.09
Synth 3.082
Natural Product Likeliness 1.489
NR-PPAR-gamma 0.239
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.064
HIA 0.008
CACO-2 -5.215
MDCK 0.00000538
BBB 0.02
PPB 0.990012
VDSS 5.662
FU 0.00969761
CYP1A2-inh 0.072
CYP1A2-sub 0.245
CYP2c19-inh 0.114
CYP2c19-sub 0.619
CYP2c9-inh 0.051
CYP2c9-sub 0.927
CYP2d6-inh 0.887
CYP2d6-sub 0.932
CYP3a4-inh 0.7
CYP3a4-sub 0.419
CL 2.708
T12 0.053
hERG 0.891
Ames 0.089
ROA 0.131
SkinSen 0.986
Carcinogencity 0.057
EI 0.023
Respiratory 0.843
NR-Aromatase 0.726
Antiviral No
Prediction 0.579808