Chemoinformaics analysis of BENZENE, BROMOETHENYL-


Molecular Weight 183.048 nRot 1
Heavy Atom Molecular Weight 175.992 nRig 7
Exact Molecular Weight 181.973 nRing 1
Solubility: LogS -3.116 nHRing 0
Solubility: LogP 3.315 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 21.0776
nHD 0 BPOL 8.40245
QED 0.627
Synth 1.984
Natural Product Likeliness 0.494
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.038
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.268
MDCK 0.0000256
BBB 0.974
PPB 0.94409
VDSS 1.993
FU 0.0697005
CYP1A2-inh 0.931
CYP1A2-sub 0.803
CYP2c19-inh 0.17
CYP2c19-sub 0.825
CYP2c9-inh 0.12
CYP2c9-sub 0.777
CYP2d6-inh 0.012
CYP2d6-sub 0.829
CYP3a4-inh 0.024
CYP3a4-sub 0.271
CL 5.568
T12 0.699
hERG 0.185
Ames 0.598
ROA 0.463
SkinSen 0.948
Carcinogencity 0.411
EI 0.994
Respiratory 0.944
NR-Aromatase 0.009
Antiviral No
Prediction 0.898946