Chemoinformaics analysis of TRANS-COMMUNIC-ACID-METHYL-ESTER


Molecular Weight 316.485 nRot 4
Heavy Atom Molecular Weight 284.229 nRig 15
Exact Molecular Weight 316.24 nRing 2
Solubility: LogS -5.086 nHRing 0
Solubility: LogP 5.222 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 58.0114
nHD 0 BPOL 34.7066
QED 0.391
Synth 4.276
Natural Product Likeliness 3.096
NR-PPAR-gamma 0.169
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.909
Pgp-sub 0
HIA 0.004
CACO-2 -4.712
MDCK 0.0000161
BBB 0.118
PPB 0.857625
VDSS 1.562
FU 0.106222
CYP1A2-inh 0.077
CYP1A2-sub 0.669
CYP2c19-inh 0.266
CYP2c19-sub 0.944
CYP2c9-inh 0.286
CYP2c9-sub 0.536
CYP2d6-inh 0.102
CYP2d6-sub 0.909
CYP3a4-inh 0.835
CYP3a4-sub 0.559
CL 10.94
T12 0.078
hERG 0.017
Ames 0.01
ROA 0.089
SkinSen 0.119
Carcinogencity 0.128
EI 0.143
Respiratory 0.963
NR-Aromatase 0.484
Antiviral No
Prediction 0.55094