Chemoinformaics analysis of HENEICOSANDICARBONIC-ACID


Molecular Weight 340.592 nRot 19
Heavy Atom Molecular Weight 296.24 nRig 1
Exact Molecular Weight 340.334 nRing 0
Solubility: LogS -7.119 nHRing 0
Solubility: LogP 9.28 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 67.6829
nHD 0 BPOL 46.7451
QED 0.179
Synth 1.754
Natural Product Likeliness 0.201
NR-PPAR-gamma 0.102
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.003
CACO-2 -5.006
MDCK 0.00000997
BBB 0.081
PPB 0.970566
VDSS 3.294
FU 0.0126642
CYP1A2-inh 0.14
CYP1A2-sub 0.177
CYP2c19-inh 0.265
CYP2c19-sub 0.061
CYP2c9-inh 0.089
CYP2c9-sub 0.958
CYP2d6-inh 0.274
CYP2d6-sub 0.036
CYP3a4-inh 0.269
CYP3a4-sub 0.036
CL 4.635
T12 0.118
hERG 0.401
Ames 0.006
ROA 0.016
SkinSen 0.966
Carcinogencity 0.039
EI 0.937
Respiratory 0.882
NR-Aromatase 0.051
Antiviral No
Prediction 0.594267