Chemoinformaics analysis of Benzyl-2,3-Dimethyl-Crotonate


Molecular Weight 204.269 nRot 3
Heavy Atom Molecular Weight 188.141 nRig 8
Exact Molecular Weight 204.115 nRing 1
Solubility: LogS -3.043 nHRing 0
Solubility: LogP 3.3 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 15 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 2 No. of Arom Bond 6
nHA 2 APOL 33.9827
nHD 0 BPOL 18.6553
QED 0.558
Synth 1.94
Natural Product Likeliness 0.361
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.2
Pgp-sub 0.033
HIA 0.003
CACO-2 -4.288
MDCK 0.0000298
BBB 0.105
PPB 0.913825
VDSS 1.746
FU 0.102462
CYP1A2-inh 0.972
CYP1A2-sub 0.91
CYP2c19-inh 0.966
CYP2c19-sub 0.645
CYP2c9-inh 0.847
CYP2c9-sub 0.272
CYP2d6-inh 0.88
CYP2d6-sub 0.175
CYP3a4-inh 0.163
CYP3a4-sub 0.669
CL 13.334
T12 0.805
hERG 0.043
Ames 0.105
ROA 0.021
SkinSen 0.576
Carcinogencity 0.168
EI 0.989
Respiratory 0.132
NR-Aromatase 0.01
Antiviral No
Prediction 0.587941