Chemoinformaics analysis of TRANS-P-COUMARYL-DIACETATE


Molecular Weight 234.251 nRot 4
Heavy Atom Molecular Weight 220.139 nRig 9
Exact Molecular Weight 234.089 nRing 1
Solubility: LogS -2.441 nHRing 0
Solubility: LogP 2.152 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 34.2531
nHD 0 BPOL 19.2529
QED 0.592
Synth 2.059
Natural Product Likeliness 0.75
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.699
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.544
MDCK 0.0000331
BBB 0.994
PPB 0.662467
VDSS 0.66
FU 0.557164
CYP1A2-inh 0.938
CYP1A2-sub 0.076
CYP2c19-inh 0.453
CYP2c19-sub 0.15
CYP2c9-inh 0.181
CYP2c9-sub 0.804
CYP2d6-inh 0.019
CYP2d6-sub 0.453
CYP3a4-inh 0.107
CYP3a4-sub 0.304
CL 3.134
T12 0.875
hERG 0.03
Ames 0.535
ROA 0.289
SkinSen 0.968
Carcinogencity 0.766
EI 0.828
Respiratory 0.475
NR-Aromatase 0.008
Antiviral No
Prediction 0.577174