Chemoinformaics analysis of TRANS-CROTONIC-ACID


Molecular Weight 100.117 nRot 1
Heavy Atom Molecular Weight 92.053 nRig 2
Exact Molecular Weight 100.052 nRing 0
Solubility: LogS 0.442 nHRing 0
Solubility: LogP 0.796 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 1 APOL 15.2883
nHD 1 BPOL 8.89366
QED 0.5
Synth 2.682
Natural Product Likeliness 2.338
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.009
CACO-2 -4.588
MDCK 0.0000267
BBB 0.544
PPB 0.33308
VDSS 0.317
FU 0.67873
CYP1A2-inh 0.046
CYP1A2-sub 0.471
CYP2c19-inh 0.051
CYP2c19-sub 0.072
CYP2c9-inh 0.054
CYP2c9-sub 0.317
CYP2d6-inh 0.028
CYP2d6-sub 0.187
CYP3a4-inh 0.012
CYP3a4-sub 0.074
CL 5.154
T12 0.897
hERG 0.013
Ames 0.01
ROA 0.41
SkinSen 0.503
Carcinogencity 0.126
EI 0.996
Respiratory 0.046
NR-Aromatase 0.004
Antiviral No
Prediction 0.944861